Shortcut: LOCAL_Q3

Module	symfunc
Description	Usage
Calculate the local degree of order around an atoms by taking the average dot product between the q_3 vector on the central atom and the q_3 vector on the atoms in the first coordination sphere.
output value	type
the values of the local steinhardt parameters for the input atoms	vector

Output components

This action can calculate the values in the following table when the associated keyword is included in the input for the action. These values can be referenced elsewhere in the input by using this Action's label followed by a dot and the name of the value required from the list below.

Name	Type	Keyword	Description
lessthan	scalar	LESS_THAN	the number of colvars that have a value less than a threshold
morethan	scalar	MORE_THAN	the number of colvars that have a value more than a threshold
altmin	scalar	ALT_MIN	the minimum value of the cv
min	scalar	MIN	the minimum colvar
max	scalar	MAX	the maximum colvar
between	scalar	BETWEEN	the number of colvars that have a value that lies in a particular interval
highest	scalar	HIGHEST	the largest of the colvars
lowest	scalar	LOWEST	the smallest of the colvars
sum	scalar	SUM	the sum of the colvars
mean	scalar	MEAN	the mean of the colvars

Further details and examples

Calculate the local degree of order around an atoms by taking the average dot product between the q_3 vector on the central atom and the q_3 vector on the atoms in the first coordination sphere.

The Q3 command allows one to calculate one complex vectors for each of the atoms in your system that describe the degree of order in the coordination sphere around a particular atom. The difficulty with these vectors comes when combining the order parameters from all of the individual atoms/molecules so as to get a measure of the global degree of order for the system. The simplest way of doing this - calculating the average Steinhardt parameter - can be problematic. If one is examining nucleation say only the order parameters for those atoms in the nucleus will change significantly when the nucleus forms. The order parameters for the atoms in the surrounding liquid will remain pretty much the same. As such if one models a small nucleus embedded in a very large amount of solution/melt any change in the average order parameter will be negligible. Substantial changes in the value of this average can be observed in simulations of nucleation but only because the number of atoms is relatively small.

When the average Q3 parameter is used to bias the dynamics a problems can occur. These averaged coordinates cannot distinguish between the correct, single-nucleus pathway and a concerted pathway in which all the atoms rearrange themselves into their solid-like configuration simultaneously. This second type of pathway would be impossible in reality because there is a large entropic barrier that prevents concerted processes like this from happening. However, in the finite sized systems that are commonly simulated this barrier is reduced substantially. As a result in simulations where average Steinhardt parameters are biased there are often quite dramatic system size effects

If one wants to simulate nucleation using some form on biased dynamics what is really required is an order parameter that measures:

Whether or not the coordination spheres around atoms are ordered
Whether or not the atoms that are ordered are clustered together in a crystalline nucleus

As discussed on this page a variety of variations on the Steinhardt parameters have been introduced to better describe nucleation. That page also shows how PLUMED provides you with flexibility that you can use to implement new combinations of the Steinhardt parameters. However, the inputs that you would need to write to implement common symmetry functions are rather complex so we also provide shortcuts like this one to help you compute CVs that have been widely used in the literature easily.

This particular shortcut allows you to compute the LOCAL_Q3 parameter for a particular atom, which is a number that measures the extent to which the orientation of the atoms in the first coordination sphere of an atom match the orientation of the central atom. It does this by calculating the following quantity for each of the atoms in the system:

$s_i = \frac{ \sum_j \sigma( r_{ij} ) \sum_{m=-3}^3 q_{3m}^{*}(i)q_{3m}(j) }{ \sum_j \sigma( r_{ij} ) }$

where $q_{3m}(i)$ and $q_{3m}(j)$ are the 3rd order Steinhardt vectors calculated for atom $i$ and atom $j$ respectively and the asterisk denotes complex conjugation. The function $\sigma( r_{ij} )$ is a switching function that acts on the distance between atoms $i$ and $j$ . The parameters of this function should be set so that it the function is equal to one when atom $j$ is in the first coordination sphere of atom $i$ and is zero otherwise. The sum in the numerator of this expression is the dot product of the Steinhardt parameters for atoms $i$ and $j$ and thus measures the degree to which the orientations of these adjacent atoms are correlated.

The following input shows how this works in practice. This input calculates the average value of the LOCAL_Q3 parameter for the 64 Lennard Jones atoms in the system under study and prints this quantity to a file called colvar.

Click on the labels of the actions for more information on what each action computes

q3The Q3 action with label q3 calculates the following quantities: Quantity    Type    Description  
q3 vector the norms of the vectors of spherical harmonic coefficients: Q3Calculate 3rd order Steinhardt parameters. This action is a shortcut and it has hidden defaults. More details SPECIESthe list of atoms for which the symmetry function is being calculated and the atoms that can be in the environments=1-64 D_0 The d_0 parameter of the switching function=1.3 R_0The r_0 parameter of the switching function=0.2
q3: Q3Calculate 3rd order Steinhardt parameters. This action is a shortcut and uses the defaults shown here. More details SPECIESthe list of atoms for which the symmetry function is being calculated and the atoms that can be in the environments=1-64 D_0 The d_0 parameter of the switching function=1.3 R_0The r_0 parameter of the switching function=0.2  NN The n parameter of the switching function =6 MM The m parameter of the switching function; 0 implies 2*NN=0
# PLUMED interprets the command:
# q3: Q3 SPECIES=1-64 D_0=1.3 R_0=0.2
# as follows (Click the red comment above to revert to the short version of the input):
q3_grpThe GROUP action with label q3_grp calculates the following quantities: Quantity    Type    Description  
q3_grp atoms indices of atoms specified in GROUP: GROUPDefine a group of atoms so that a particular list of atoms can be referenced with a single label in definitions of CVs or virtual atoms. More details ATOMSthe numerical indexes for the set of atoms in the group=1-64
q3_matThe CONTACT_MATRIX action with label q3_mat calculates the following quantities: Quantity    Type    Description  
q3_mat.w matrix a matrix containing the weights for the bonds between each pair of atoms
q3_mat.x matrix the projection of the bond on the x axis
q3_mat.y matrix the projection of the bond on the y axis
q3_mat.z matrix the projection of the bond on the z axis: CONTACT_MATRIXAdjacency matrix in which two atoms are adjacent if they are within a certain cutoff. More details GROUPspecifies the list of atoms that should be assumed indistinguishable=1-64 R_0The r_0 parameter of the switching function=0.2 D_0 The d_0 parameter of the switching function=1.3 NN The n parameter of the switching function =6 MM The m parameter of the switching function; 0 implies 2*NN=0 COMPONENTS also calculate the components of the vectors connecting the atoms in the contact matrix
q3_shThe SPHERICAL_HARMONIC action with label q3_sh calculates the following quantities: Quantity    Type    Description  
q3_sh.rm-n3 matrix the real parts of the spherical harmonic values with the m value given  This is the n3th of these quantities
q3_sh.rm-n2 matrix the real parts of the spherical harmonic values with the m value given  This is the n2th of these quantities
q3_sh.rm-n1 matrix the real parts of the spherical harmonic values with the m value given  This is the n1th of these quantities
q3_sh.rm-0 matrix the real parts of the spherical harmonic values with the m value given  This is the 0th of these quantities
q3_sh.rm-p1 matrix the real parts of the spherical harmonic values with the m value given  This is the p1th of these quantities
q3_sh.rm-p2 matrix the real parts of the spherical harmonic values with the m value given  This is the p2th of these quantities
q3_sh.rm-p3 matrix the real parts of the spherical harmonic values with the m value given  This is the p3th of these quantities
q3_sh.im-n3 matrix the real parts of the spherical harmonic values with the m value given  This is the n3th of these quantities
q3_sh.im-n2 matrix the real parts of the spherical harmonic values with the m value given  This is the n2th of these quantities
q3_sh.im-n1 matrix the real parts of the spherical harmonic values with the m value given  This is the n1th of these quantities
q3_sh.im-0 matrix the real parts of the spherical harmonic values with the m value given  This is the 0th of these quantities
q3_sh.im-p1 matrix the real parts of the spherical harmonic values with the m value given  This is the p1th of these quantities
q3_sh.im-p2 matrix the real parts of the spherical harmonic values with the m value given  This is the p2th of these quantities
q3_sh.im-p3 matrix the real parts of the spherical harmonic values with the m value given  This is the p3th of these quantities: SPHERICAL_HARMONICCalculate the values of all the spherical harmonic funtions for a particular value of l. More details ARGthe values input to this function=q3_mat.x,q3_mat.y,q3_mat.z,q3_mat.w Lthe value of the angular momentum=3
q3_denom_onesThe CONSTANT action with label q3_denom_ones calculates the following quantities: Quantity    Type    Description  
q3_denom_ones vector the constant value that was read from the plumed input: ONESCreate a constant vector with all elements equal to one More details SIZEthe number of ones that you would like to create=64
q3_denomThe MATRIX_VECTOR_PRODUCT action with label q3_denom calculates the following quantities: Quantity    Type    Description  
q3_denom vector the vector that is obtained by taking the product between the matrix and the vector that were input: MATRIX_VECTOR_PRODUCTCalculate the product of the matrix and the vector More details ARGthe label for the matrix and the vector/scalar that are being multiplied=q3_mat.w,q3_denom_ones
q3_spThe MATRIX_VECTOR_PRODUCT action with label q3_sp calculates the following quantities: Quantity    Type    Description  
q3_sp.rm-n3 vector the product of the matrix q3_sh.rm-n3 and the vector q3_denom_ones
q3_sp.rm-n2 vector the product of the matrix q3_sh.rm-n2 and the vector q3_denom_ones
q3_sp.rm-n1 vector the product of the matrix q3_sh.rm-n1 and the vector q3_denom_ones
q3_sp.rm-0 vector the product of the matrix q3_sh.rm-0 and the vector q3_denom_ones
q3_sp.rm-p1 vector the product of the matrix q3_sh.rm-p1 and the vector q3_denom_ones
q3_sp.rm-p2 vector the product of the matrix q3_sh.rm-p2 and the vector q3_denom_ones
q3_sp.rm-p3 vector the product of the matrix q3_sh.rm-p3 and the vector q3_denom_ones
q3_sp.im-n3 vector the product of the matrix q3_sh.im-n3 and the vector q3_denom_ones
q3_sp.im-n2 vector the product of the matrix q3_sh.im-n2 and the vector q3_denom_ones
q3_sp.im-n1 vector the product of the matrix q3_sh.im-n1 and the vector q3_denom_ones
q3_sp.im-0 vector the product of the matrix q3_sh.im-0 and the vector q3_denom_ones
q3_sp.im-p1 vector the product of the matrix q3_sh.im-p1 and the vector q3_denom_ones
q3_sp.im-p2 vector the product of the matrix q3_sh.im-p2 and the vector q3_denom_ones
q3_sp.im-p3 vector the product of the matrix q3_sh.im-p3 and the vector q3_denom_ones: MATRIX_VECTOR_PRODUCTCalculate the product of the matrix and the vector More details ARGthe label for the matrix and the vector/scalar that are being multiplied=q3_sh.*,q3_denom_ones
q3_norm2The COMBINE action with label q3_norm2 calculates the following quantities: Quantity    Type    Description  
q3_norm2 vector the vector obtained by doing an element-wise application of a linear compbination to the input vectors: COMBINECalculate a polynomial combination of a set of other variables. More details PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO POWERS the powers to which you are raising each of the arguments in your function=2,2,2,2,2,2,2,2,2,2,2,2,2,2 ARGthe values input to this function=q3_sp.rm-n3,q3_sp.im-n3,q3_sp.rm-n2,q3_sp.im-n2,q3_sp.rm-n1,q3_sp.im-n1,q3_sp.rm-0,q3_sp.im-0,q3_sp.rm-p1,q3_sp.im-p1,q3_sp.rm-p2,q3_sp.im-p2,q3_sp.rm-p3,q3_sp.im-p3
q3_normThe CUSTOM action with label q3_norm calculates the following quantities: Quantity    Type    Description  
q3_norm vector the vector obtained by doing an element-wise application of an arbitrary function to the input vectors: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=q3_norm2 FUNCthe function you wish to evaluate=sqrt(x) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
q3The CUSTOM action with label q3 calculates the following quantities: Quantity    Type    Description  
q3 vector the vector obtained by doing an element-wise application of an arbitrary function to the input vectors: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=q3_norm,q3_denom FUNCthe function you wish to evaluate=x/y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input --- lq3The LOCAL_Q3 action with label lq3 calculates the following quantities: Quantity    Type    Description  
lq3 vector the values of the local steinhardt parameters for the input atoms
lq3_mean scalar the mean of the colvars: LOCAL_Q3Calculate the local degree of order around an atoms by taking the average dot product between the q_3 vector on the central atom and the q_3 vector on the atoms in the first coordination sphere. This action is a shortcut. More details SPECIESthe label of the action that computes the Steinhardt parameters for which you would like to calculate local steinhardt parameters=q3 SWITCHThis keyword is used if you want to employ an alternative to the continuous swiching function defined above={RATIONAL D_0=1.3 R_0=0.2} MEAN calculate the mean of all the quantities
# PLUMED interprets the command:
# lq3: LOCAL_Q3 SPECIES=q3 SWITCH={RATIONAL D_0=1.3 R_0=0.2} MEAN
# as follows (Click the red comment above to revert to the short version of the input):
lq3_uvecThe CONSTANT action with label lq3_uvec calculates the following quantities: Quantity    Type    Description  
lq3_uvec vector the constant value that was read from the plumed input: ONESCreate a constant vector with all elements equal to one More details SIZEthe number of ones that you would like to create=14
lq3_grpThe GROUP action with label lq3_grp calculates the following quantities: Quantity    Type    Description  
lq3_grp atoms indices of atoms specified in GROUP: GROUPDefine a group of atoms so that a particular list of atoms can be referenced with a single label in definitions of CVs or virtual atoms. More details ATOMSthe numerical indexes for the set of atoms in the group=q3
lq3_nmatThe OUTER_PRODUCT action with label lq3_nmat calculates the following quantities: Quantity    Type    Description  
lq3_nmat matrix a matrix containing the outer product of the two input vectors that was obtained using the function that was input: OUTER_PRODUCTCalculate the outer product matrix of two vectors More details ARGthe labels of the two vectors from which the outer product is being computed=q3_norm,lq3_uvec
lq3_uvecsThe VSTACK action with label lq3_uvecs calculates the following quantities: Quantity    Type    Description  
lq3_uvecs matrix a matrix that contains the input vectors in its columns: VSTACKCreate a matrix by stacking vectors together More details ARGthe values that you would like to stack together to construct the output matrix=q3_sp.rm-n3,q3_sp.im-n3,q3_sp.rm-n2,q3_sp.im-n2,q3_sp.rm-n1,q3_sp.im-n1,q3_sp.rm-0,q3_sp.im-0,q3_sp.rm-p1,q3_sp.im-p1,q3_sp.rm-p2,q3_sp.im-p2,q3_sp.rm-p3,q3_sp.im-p3
lq3_vecsThe CUSTOM action with label lq3_vecs calculates the following quantities: Quantity    Type    Description  
lq3_vecs matrix the matrix obtained by doing an element-wise application of an arbitrary function to the input matrix: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=lq3_uvecs,lq3_nmat FUNCthe function you wish to evaluate=x/y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
lq3_vecsTThe TRANSPOSE action with label lq3_vecsT calculates the following quantities: Quantity    Type    Description  
lq3_vecsT matrix the transpose of the input matrix: TRANSPOSECalculate the transpose of a matrix More details ARGthe label of the vector or matrix that should be transposed=lq3_vecs
lq3_cmapThe CONTACT_MATRIX action with label lq3_cmap calculates the following quantities: Quantity    Type    Description  
lq3_cmap matrix a matrix containing the weights for the bonds between each pair of atoms: CONTACT_MATRIXAdjacency matrix in which two atoms are adjacent if they are within a certain cutoff. More details GROUPspecifies the list of atoms that should be assumed indistinguishable=q3 SWITCHthe input for the switching function that acts upon the distance between each pair of atoms. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=1.3 R_0=0.2}
lq3_dpmatThe MATRIX_PRODUCT action with label lq3_dpmat calculates the following quantities: Quantity    Type    Description  
lq3_dpmat matrix the product of the two input matrices: MATRIX_PRODUCTCalculate the product of two matrices More details ARGthe label of the two matrices from which the product is calculated=lq3_vecs,lq3_vecsT
lq3_prodThe CUSTOM action with label lq3_prod calculates the following quantities: Quantity    Type    Description  
lq3_prod matrix the matrix obtained by doing an element-wise application of an arbitrary function to the input matrix: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=lq3_cmap,lq3_dpmat FUNCthe function you wish to evaluate=x*y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
lq3_onesThe CONSTANT action with label lq3_ones calculates the following quantities: Quantity    Type    Description  
lq3_ones vector the constant value that was read from the plumed input: ONESCreate a constant vector with all elements equal to one More details SIZEthe number of ones that you would like to create=64
lq3The MATRIX_VECTOR_PRODUCT action with label lq3 calculates the following quantities: Quantity    Type    Description  
lq3 vector the vector that is obtained by taking the product between the matrix and the vector that were input: MATRIX_VECTOR_PRODUCTCalculate the product of the matrix and the vector More details ARGthe label for the matrix and the vector/scalar that are being multiplied=lq3_prod,lq3_ones
lq3_denomThe MATRIX_VECTOR_PRODUCT action with label lq3_denom calculates the following quantities: Quantity    Type    Description  
lq3_denom vector the vector that is obtained by taking the product between the matrix and the vector that were input: MATRIX_VECTOR_PRODUCTCalculate the product of the matrix and the vector More details ARGthe label for the matrix and the vector/scalar that are being multiplied=lq3_cmap,lq3_ones
lq3_avThe CUSTOM action with label lq3_av calculates the following quantities: Quantity    Type    Description  
lq3_av vector the vector obtained by doing an element-wise application of an arbitrary function to the input vectors: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=lq3,lq3_denom FUNCthe function you wish to evaluate=x/y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
lq3_meanThe MEAN action with label lq3_mean calculates the following quantities: Quantity    Type    Description  
lq3_mean scalar the mean of all the elements in the input vector: MEANCalculate the arithmetic mean of the elements in a vector More details ARGthe values input to this function=lq3_av PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input --- PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=lq3.mean FILEthe name of the file on which to output these quantities=colvar

The following input calculates the distribution of LOCAL_Q3 parameters at any given time and outputs this information to a file.

Click on the labels of the actions for more information on what each action computes

q3The Q3 action with label q3 calculates the following quantities: Quantity    Type    Description  
q3 vector the norms of the vectors of spherical harmonic coefficients: Q3Calculate 3rd order Steinhardt parameters. This action is a shortcut and it has hidden defaults. More details SPECIESthe list of atoms for which the symmetry function is being calculated and the atoms that can be in the environments=1-64 D_0 The d_0 parameter of the switching function=1.3 R_0The r_0 parameter of the switching function=0.2
q3: Q3Calculate 3rd order Steinhardt parameters. This action is a shortcut and uses the defaults shown here. More details SPECIESthe list of atoms for which the symmetry function is being calculated and the atoms that can be in the environments=1-64 D_0 The d_0 parameter of the switching function=1.3 R_0The r_0 parameter of the switching function=0.2  NN The n parameter of the switching function =6 MM The m parameter of the switching function; 0 implies 2*NN=0
# PLUMED interprets the command:
# q3: Q3 SPECIES=1-64 D_0=1.3 R_0=0.2
# as follows (Click the red comment above to revert to the short version of the input):
q3_grpThe GROUP action with label q3_grp calculates the following quantities: Quantity    Type    Description  
q3_grp atoms indices of atoms specified in GROUP: GROUPDefine a group of atoms so that a particular list of atoms can be referenced with a single label in definitions of CVs or virtual atoms. More details ATOMSthe numerical indexes for the set of atoms in the group=1-64
q3_matThe CONTACT_MATRIX action with label q3_mat calculates the following quantities: Quantity    Type    Description  
q3_mat.w matrix a matrix containing the weights for the bonds between each pair of atoms
q3_mat.x matrix the projection of the bond on the x axis
q3_mat.y matrix the projection of the bond on the y axis
q3_mat.z matrix the projection of the bond on the z axis: CONTACT_MATRIXAdjacency matrix in which two atoms are adjacent if they are within a certain cutoff. More details GROUPspecifies the list of atoms that should be assumed indistinguishable=1-64 R_0The r_0 parameter of the switching function=0.2 D_0 The d_0 parameter of the switching function=1.3 NN The n parameter of the switching function =6 MM The m parameter of the switching function; 0 implies 2*NN=0 COMPONENTS also calculate the components of the vectors connecting the atoms in the contact matrix
q3_shThe SPHERICAL_HARMONIC action with label q3_sh calculates the following quantities: Quantity    Type    Description  
q3_sh.rm-n3 matrix the real parts of the spherical harmonic values with the m value given  This is the n3th of these quantities
q3_sh.rm-n2 matrix the real parts of the spherical harmonic values with the m value given  This is the n2th of these quantities
q3_sh.rm-n1 matrix the real parts of the spherical harmonic values with the m value given  This is the n1th of these quantities
q3_sh.rm-0 matrix the real parts of the spherical harmonic values with the m value given  This is the 0th of these quantities
q3_sh.rm-p1 matrix the real parts of the spherical harmonic values with the m value given  This is the p1th of these quantities
q3_sh.rm-p2 matrix the real parts of the spherical harmonic values with the m value given  This is the p2th of these quantities
q3_sh.rm-p3 matrix the real parts of the spherical harmonic values with the m value given  This is the p3th of these quantities
q3_sh.im-n3 matrix the real parts of the spherical harmonic values with the m value given  This is the n3th of these quantities
q3_sh.im-n2 matrix the real parts of the spherical harmonic values with the m value given  This is the n2th of these quantities
q3_sh.im-n1 matrix the real parts of the spherical harmonic values with the m value given  This is the n1th of these quantities
q3_sh.im-0 matrix the real parts of the spherical harmonic values with the m value given  This is the 0th of these quantities
q3_sh.im-p1 matrix the real parts of the spherical harmonic values with the m value given  This is the p1th of these quantities
q3_sh.im-p2 matrix the real parts of the spherical harmonic values with the m value given  This is the p2th of these quantities
q3_sh.im-p3 matrix the real parts of the spherical harmonic values with the m value given  This is the p3th of these quantities: SPHERICAL_HARMONICCalculate the values of all the spherical harmonic funtions for a particular value of l. More details ARGthe values input to this function=q3_mat.x,q3_mat.y,q3_mat.z,q3_mat.w Lthe value of the angular momentum=3
q3_denom_onesThe CONSTANT action with label q3_denom_ones calculates the following quantities: Quantity    Type    Description  
q3_denom_ones vector the constant value that was read from the plumed input: ONESCreate a constant vector with all elements equal to one More details SIZEthe number of ones that you would like to create=64
q3_denomThe MATRIX_VECTOR_PRODUCT action with label q3_denom calculates the following quantities: Quantity    Type    Description  
q3_denom vector the vector that is obtained by taking the product between the matrix and the vector that were input: MATRIX_VECTOR_PRODUCTCalculate the product of the matrix and the vector More details ARGthe label for the matrix and the vector/scalar that are being multiplied=q3_mat.w,q3_denom_ones
q3_spThe MATRIX_VECTOR_PRODUCT action with label q3_sp calculates the following quantities: Quantity    Type    Description  
q3_sp.rm-n3 vector the product of the matrix q3_sh.rm-n3 and the vector q3_denom_ones
q3_sp.rm-n2 vector the product of the matrix q3_sh.rm-n2 and the vector q3_denom_ones
q3_sp.rm-n1 vector the product of the matrix q3_sh.rm-n1 and the vector q3_denom_ones
q3_sp.rm-0 vector the product of the matrix q3_sh.rm-0 and the vector q3_denom_ones
q3_sp.rm-p1 vector the product of the matrix q3_sh.rm-p1 and the vector q3_denom_ones
q3_sp.rm-p2 vector the product of the matrix q3_sh.rm-p2 and the vector q3_denom_ones
q3_sp.rm-p3 vector the product of the matrix q3_sh.rm-p3 and the vector q3_denom_ones
q3_sp.im-n3 vector the product of the matrix q3_sh.im-n3 and the vector q3_denom_ones
q3_sp.im-n2 vector the product of the matrix q3_sh.im-n2 and the vector q3_denom_ones
q3_sp.im-n1 vector the product of the matrix q3_sh.im-n1 and the vector q3_denom_ones
q3_sp.im-0 vector the product of the matrix q3_sh.im-0 and the vector q3_denom_ones
q3_sp.im-p1 vector the product of the matrix q3_sh.im-p1 and the vector q3_denom_ones
q3_sp.im-p2 vector the product of the matrix q3_sh.im-p2 and the vector q3_denom_ones
q3_sp.im-p3 vector the product of the matrix q3_sh.im-p3 and the vector q3_denom_ones: MATRIX_VECTOR_PRODUCTCalculate the product of the matrix and the vector More details ARGthe label for the matrix and the vector/scalar that are being multiplied=q3_sh.*,q3_denom_ones
q3_norm2The COMBINE action with label q3_norm2 calculates the following quantities: Quantity    Type    Description  
q3_norm2 vector the vector obtained by doing an element-wise application of a linear compbination to the input vectors: COMBINECalculate a polynomial combination of a set of other variables. More details PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO POWERS the powers to which you are raising each of the arguments in your function=2,2,2,2,2,2,2,2,2,2,2,2,2,2 ARGthe values input to this function=q3_sp.rm-n3,q3_sp.im-n3,q3_sp.rm-n2,q3_sp.im-n2,q3_sp.rm-n1,q3_sp.im-n1,q3_sp.rm-0,q3_sp.im-0,q3_sp.rm-p1,q3_sp.im-p1,q3_sp.rm-p2,q3_sp.im-p2,q3_sp.rm-p3,q3_sp.im-p3
q3_normThe CUSTOM action with label q3_norm calculates the following quantities: Quantity    Type    Description  
q3_norm vector the vector obtained by doing an element-wise application of an arbitrary function to the input vectors: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=q3_norm2 FUNCthe function you wish to evaluate=sqrt(x) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
q3The CUSTOM action with label q3 calculates the following quantities: Quantity    Type    Description  
q3 vector the vector obtained by doing an element-wise application of an arbitrary function to the input vectors: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=q3_norm,q3_denom FUNCthe function you wish to evaluate=x/y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input --- lq3The LOCAL_Q3 action with label lq3 calculates the following quantities: Quantity    Type    Description  
lq3 vector the values of the local steinhardt parameters for the input atoms
lq3_between-1 scalar the number of colvars that have a value that lies in a particular interval
lq3_between-2 scalar the number of colvars that have a value that lies in a particular interval
lq3_between-3 scalar the number of colvars that have a value that lies in a particular interval
lq3_between-4 scalar the number of colvars that have a value that lies in a particular interval
lq3_between-5 scalar the number of colvars that have a value that lies in a particular interval
lq3_between-6 scalar the number of colvars that have a value that lies in a particular interval
lq3_between-7 scalar the number of colvars that have a value that lies in a particular interval
lq3_between-8 scalar the number of colvars that have a value that lies in a particular interval
lq3_between-9 scalar the number of colvars that have a value that lies in a particular interval
lq3_between-10 scalar the number of colvars that have a value that lies in a particular interval
lq3_between-11 scalar the number of colvars that have a value that lies in a particular interval
lq3_between-12 scalar the number of colvars that have a value that lies in a particular interval
lq3_between-13 scalar the number of colvars that have a value that lies in a particular interval
lq3_between-14 scalar the number of colvars that have a value that lies in a particular interval
lq3_between-15 scalar the number of colvars that have a value that lies in a particular interval
lq3_between-16 scalar the number of colvars that have a value that lies in a particular interval
lq3_between-17 scalar the number of colvars that have a value that lies in a particular interval
lq3_between-18 scalar the number of colvars that have a value that lies in a particular interval
lq3_between-19 scalar the number of colvars that have a value that lies in a particular interval
lq3_between-20 scalar the number of colvars that have a value that lies in a particular interval: LOCAL_Q3Calculate the local degree of order around an atoms by taking the average dot product between the q_3 vector on the central atom and the q_3 vector on the atoms in the first coordination sphere. This action is a shortcut. More details SPECIESthe label of the action that computes the Steinhardt parameters for which you would like to calculate local steinhardt parameters=q3 SWITCHThis keyword is used if you want to employ an alternative to the continuous swiching function defined above={RATIONAL D_0=1.3 R_0=0.2} HISTOGRAMcalculate a discretized histogram of the distribution of values={GAUSSIAN LOWER=0.0 UPPER=1.0 NBINS=20 SMEAR=0.1}
# PLUMED interprets the command:
# lq3: LOCAL_Q3 SPECIES=q3 SWITCH={RATIONAL D_0=1.3 R_0=0.2} HISTOGRAM={GAUSSIAN LOWER=0.0 UPPER=1.0 NBINS=20 SMEAR=0.1}
# as follows (Click the red comment above to revert to the short version of the input):
lq3_uvecThe CONSTANT action with label lq3_uvec calculates the following quantities: Quantity    Type    Description  
lq3_uvec vector the constant value that was read from the plumed input: ONESCreate a constant vector with all elements equal to one More details SIZEthe number of ones that you would like to create=14
lq3_grpThe GROUP action with label lq3_grp calculates the following quantities: Quantity    Type    Description  
lq3_grp atoms indices of atoms specified in GROUP: GROUPDefine a group of atoms so that a particular list of atoms can be referenced with a single label in definitions of CVs or virtual atoms. More details ATOMSthe numerical indexes for the set of atoms in the group=q3
lq3_nmatThe OUTER_PRODUCT action with label lq3_nmat calculates the following quantities: Quantity    Type    Description  
lq3_nmat matrix a matrix containing the outer product of the two input vectors that was obtained using the function that was input: OUTER_PRODUCTCalculate the outer product matrix of two vectors More details ARGthe labels of the two vectors from which the outer product is being computed=q3_norm,lq3_uvec
lq3_uvecsThe VSTACK action with label lq3_uvecs calculates the following quantities: Quantity    Type    Description  
lq3_uvecs matrix a matrix that contains the input vectors in its columns: VSTACKCreate a matrix by stacking vectors together More details ARGthe values that you would like to stack together to construct the output matrix=q3_sp.rm-n3,q3_sp.im-n3,q3_sp.rm-n2,q3_sp.im-n2,q3_sp.rm-n1,q3_sp.im-n1,q3_sp.rm-0,q3_sp.im-0,q3_sp.rm-p1,q3_sp.im-p1,q3_sp.rm-p2,q3_sp.im-p2,q3_sp.rm-p3,q3_sp.im-p3
lq3_vecsThe CUSTOM action with label lq3_vecs calculates the following quantities: Quantity    Type    Description  
lq3_vecs matrix the matrix obtained by doing an element-wise application of an arbitrary function to the input matrix: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=lq3_uvecs,lq3_nmat FUNCthe function you wish to evaluate=x/y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
lq3_vecsTThe TRANSPOSE action with label lq3_vecsT calculates the following quantities: Quantity    Type    Description  
lq3_vecsT matrix the transpose of the input matrix: TRANSPOSECalculate the transpose of a matrix More details ARGthe label of the vector or matrix that should be transposed=lq3_vecs
lq3_cmapThe CONTACT_MATRIX action with label lq3_cmap calculates the following quantities: Quantity    Type    Description  
lq3_cmap matrix a matrix containing the weights for the bonds between each pair of atoms: CONTACT_MATRIXAdjacency matrix in which two atoms are adjacent if they are within a certain cutoff. More details GROUPspecifies the list of atoms that should be assumed indistinguishable=q3 SWITCHthe input for the switching function that acts upon the distance between each pair of atoms. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=1.3 R_0=0.2}
lq3_dpmatThe MATRIX_PRODUCT action with label lq3_dpmat calculates the following quantities: Quantity    Type    Description  
lq3_dpmat matrix the product of the two input matrices: MATRIX_PRODUCTCalculate the product of two matrices More details ARGthe label of the two matrices from which the product is calculated=lq3_vecs,lq3_vecsT
lq3_prodThe CUSTOM action with label lq3_prod calculates the following quantities: Quantity    Type    Description  
lq3_prod matrix the matrix obtained by doing an element-wise application of an arbitrary function to the input matrix: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=lq3_cmap,lq3_dpmat FUNCthe function you wish to evaluate=x*y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
lq3_onesThe CONSTANT action with label lq3_ones calculates the following quantities: Quantity    Type    Description  
lq3_ones vector the constant value that was read from the plumed input: ONESCreate a constant vector with all elements equal to one More details SIZEthe number of ones that you would like to create=64
lq3The MATRIX_VECTOR_PRODUCT action with label lq3 calculates the following quantities: Quantity    Type    Description  
lq3 vector the vector that is obtained by taking the product between the matrix and the vector that were input: MATRIX_VECTOR_PRODUCTCalculate the product of the matrix and the vector More details ARGthe label for the matrix and the vector/scalar that are being multiplied=lq3_prod,lq3_ones
lq3_denomThe MATRIX_VECTOR_PRODUCT action with label lq3_denom calculates the following quantities: Quantity    Type    Description  
lq3_denom vector the vector that is obtained by taking the product between the matrix and the vector that were input: MATRIX_VECTOR_PRODUCTCalculate the product of the matrix and the vector More details ARGthe label for the matrix and the vector/scalar that are being multiplied=lq3_cmap,lq3_ones
lq3_avThe CUSTOM action with label lq3_av calculates the following quantities: Quantity    Type    Description  
lq3_av vector the vector obtained by doing an element-wise application of an arbitrary function to the input vectors: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=lq3,lq3_denom FUNCthe function you wish to evaluate=x/y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
lq3_bt1The BETWEEN action with label lq3_bt1 calculates the following quantities: Quantity    Type    Description  
lq3_bt1 vector the vector obtained by doing an element-wise application of a function that is one if the input falls within a particular range and zero otherwise to the input vectors: BETWEENUse a switching function to determine how many of the input variables are within a certain range. More details ARGthe values input to this function=lq3_av SWITCHThis keyword is used if you want to employ an alternative to the continuous function defined above={GAUSSIAN LOWER=0 UPPER=0.05 SMEAR=0.1}
lq3_between-1The SUM action with label lq3_between-1 calculates the following quantities: Quantity    Type    Description  
lq3_between-1 scalar the sum of all the elements in the input vector: SUMCalculate the sum of the arguments More details ARGthe values input to this function=lq3_bt1 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
lq3_bt2The BETWEEN action with label lq3_bt2 calculates the following quantities: Quantity    Type    Description  
lq3_bt2 vector the vector obtained by doing an element-wise application of a function that is one if the input falls within a particular range and zero otherwise to the input vectors: BETWEENUse a switching function to determine how many of the input variables are within a certain range. More details ARGthe values input to this function=lq3_av SWITCHThis keyword is used if you want to employ an alternative to the continuous function defined above={GAUSSIAN LOWER=0.05 UPPER=0.1 SMEAR=0.1}
lq3_between-2The SUM action with label lq3_between-2 calculates the following quantities: Quantity    Type    Description  
lq3_between-2 scalar the sum of all the elements in the input vector: SUMCalculate the sum of the arguments More details ARGthe values input to this function=lq3_bt2 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
lq3_bt3The BETWEEN action with label lq3_bt3 calculates the following quantities: Quantity    Type    Description  
lq3_bt3 vector the vector obtained by doing an element-wise application of a function that is one if the input falls within a particular range and zero otherwise to the input vectors: BETWEENUse a switching function to determine how many of the input variables are within a certain range. More details ARGthe values input to this function=lq3_av SWITCHThis keyword is used if you want to employ an alternative to the continuous function defined above={GAUSSIAN LOWER=0.1 UPPER=0.15 SMEAR=0.1}
lq3_between-3The SUM action with label lq3_between-3 calculates the following quantities: Quantity    Type    Description  
lq3_between-3 scalar the sum of all the elements in the input vector: SUMCalculate the sum of the arguments More details ARGthe values input to this function=lq3_bt3 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
lq3_bt4The BETWEEN action with label lq3_bt4 calculates the following quantities: Quantity    Type    Description  
lq3_bt4 vector the vector obtained by doing an element-wise application of a function that is one if the input falls within a particular range and zero otherwise to the input vectors: BETWEENUse a switching function to determine how many of the input variables are within a certain range. More details ARGthe values input to this function=lq3_av SWITCHThis keyword is used if you want to employ an alternative to the continuous function defined above={GAUSSIAN LOWER=0.15 UPPER=0.2 SMEAR=0.1}
lq3_between-4The SUM action with label lq3_between-4 calculates the following quantities: Quantity    Type    Description  
lq3_between-4 scalar the sum of all the elements in the input vector: SUMCalculate the sum of the arguments More details ARGthe values input to this function=lq3_bt4 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
lq3_bt5The BETWEEN action with label lq3_bt5 calculates the following quantities: Quantity    Type    Description  
lq3_bt5 vector the vector obtained by doing an element-wise application of a function that is one if the input falls within a particular range and zero otherwise to the input vectors: BETWEENUse a switching function to determine how many of the input variables are within a certain range. More details ARGthe values input to this function=lq3_av SWITCHThis keyword is used if you want to employ an alternative to the continuous function defined above={GAUSSIAN LOWER=0.2 UPPER=0.25 SMEAR=0.1}
lq3_between-5The SUM action with label lq3_between-5 calculates the following quantities: Quantity    Type    Description  
lq3_between-5 scalar the sum of all the elements in the input vector: SUMCalculate the sum of the arguments More details ARGthe values input to this function=lq3_bt5 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
lq3_bt6The BETWEEN action with label lq3_bt6 calculates the following quantities: Quantity    Type    Description  
lq3_bt6 vector the vector obtained by doing an element-wise application of a function that is one if the input falls within a particular range and zero otherwise to the input vectors: BETWEENUse a switching function to determine how many of the input variables are within a certain range. More details ARGthe values input to this function=lq3_av SWITCHThis keyword is used if you want to employ an alternative to the continuous function defined above={GAUSSIAN LOWER=0.25 UPPER=0.3 SMEAR=0.1}
lq3_between-6The SUM action with label lq3_between-6 calculates the following quantities: Quantity    Type    Description  
lq3_between-6 scalar the sum of all the elements in the input vector: SUMCalculate the sum of the arguments More details ARGthe values input to this function=lq3_bt6 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
lq3_bt7The BETWEEN action with label lq3_bt7 calculates the following quantities: Quantity    Type    Description  
lq3_bt7 vector the vector obtained by doing an element-wise application of a function that is one if the input falls within a particular range and zero otherwise to the input vectors: BETWEENUse a switching function to determine how many of the input variables are within a certain range. More details ARGthe values input to this function=lq3_av SWITCHThis keyword is used if you want to employ an alternative to the continuous function defined above={GAUSSIAN LOWER=0.3 UPPER=0.35 SMEAR=0.1}
lq3_between-7The SUM action with label lq3_between-7 calculates the following quantities: Quantity    Type    Description  
lq3_between-7 scalar the sum of all the elements in the input vector: SUMCalculate the sum of the arguments More details ARGthe values input to this function=lq3_bt7 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
lq3_bt8The BETWEEN action with label lq3_bt8 calculates the following quantities: Quantity    Type    Description  
lq3_bt8 vector the vector obtained by doing an element-wise application of a function that is one if the input falls within a particular range and zero otherwise to the input vectors: BETWEENUse a switching function to determine how many of the input variables are within a certain range. More details ARGthe values input to this function=lq3_av SWITCHThis keyword is used if you want to employ an alternative to the continuous function defined above={GAUSSIAN LOWER=0.35 UPPER=0.4 SMEAR=0.1}
lq3_between-8The SUM action with label lq3_between-8 calculates the following quantities: Quantity    Type    Description  
lq3_between-8 scalar the sum of all the elements in the input vector: SUMCalculate the sum of the arguments More details ARGthe values input to this function=lq3_bt8 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
lq3_bt9The BETWEEN action with label lq3_bt9 calculates the following quantities: Quantity    Type    Description  
lq3_bt9 vector the vector obtained by doing an element-wise application of a function that is one if the input falls within a particular range and zero otherwise to the input vectors: BETWEENUse a switching function to determine how many of the input variables are within a certain range. More details ARGthe values input to this function=lq3_av SWITCHThis keyword is used if you want to employ an alternative to the continuous function defined above={GAUSSIAN LOWER=0.4 UPPER=0.45 SMEAR=0.1}
lq3_between-9The SUM action with label lq3_between-9 calculates the following quantities: Quantity    Type    Description  
lq3_between-9 scalar the sum of all the elements in the input vector: SUMCalculate the sum of the arguments More details ARGthe values input to this function=lq3_bt9 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
lq3_bt10The BETWEEN action with label lq3_bt10 calculates the following quantities: Quantity    Type    Description  
lq3_bt10 vector the vector obtained by doing an element-wise application of a function that is one if the input falls within a particular range and zero otherwise to the input vectors: BETWEENUse a switching function to determine how many of the input variables are within a certain range. More details ARGthe values input to this function=lq3_av SWITCHThis keyword is used if you want to employ an alternative to the continuous function defined above={GAUSSIAN LOWER=0.45 UPPER=0.5 SMEAR=0.1}
lq3_between-10The SUM action with label lq3_between-10 calculates the following quantities: Quantity    Type    Description  
lq3_between-10 scalar the sum of all the elements in the input vector: SUMCalculate the sum of the arguments More details ARGthe values input to this function=lq3_bt10 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
lq3_bt11The BETWEEN action with label lq3_bt11 calculates the following quantities: Quantity    Type    Description  
lq3_bt11 vector the vector obtained by doing an element-wise application of a function that is one if the input falls within a particular range and zero otherwise to the input vectors: BETWEENUse a switching function to determine how many of the input variables are within a certain range. More details ARGthe values input to this function=lq3_av SWITCHThis keyword is used if you want to employ an alternative to the continuous function defined above={GAUSSIAN LOWER=0.5 UPPER=0.55 SMEAR=0.1}
lq3_between-11The SUM action with label lq3_between-11 calculates the following quantities: Quantity    Type    Description  
lq3_between-11 scalar the sum of all the elements in the input vector: SUMCalculate the sum of the arguments More details ARGthe values input to this function=lq3_bt11 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
lq3_bt12The BETWEEN action with label lq3_bt12 calculates the following quantities: Quantity    Type    Description  
lq3_bt12 vector the vector obtained by doing an element-wise application of a function that is one if the input falls within a particular range and zero otherwise to the input vectors: BETWEENUse a switching function to determine how many of the input variables are within a certain range. More details ARGthe values input to this function=lq3_av SWITCHThis keyword is used if you want to employ an alternative to the continuous function defined above={GAUSSIAN LOWER=0.55 UPPER=0.6 SMEAR=0.1}
lq3_between-12The SUM action with label lq3_between-12 calculates the following quantities: Quantity    Type    Description  
lq3_between-12 scalar the sum of all the elements in the input vector: SUMCalculate the sum of the arguments More details ARGthe values input to this function=lq3_bt12 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
lq3_bt13The BETWEEN action with label lq3_bt13 calculates the following quantities: Quantity    Type    Description  
lq3_bt13 vector the vector obtained by doing an element-wise application of a function that is one if the input falls within a particular range and zero otherwise to the input vectors: BETWEENUse a switching function to determine how many of the input variables are within a certain range. More details ARGthe values input to this function=lq3_av SWITCHThis keyword is used if you want to employ an alternative to the continuous function defined above={GAUSSIAN LOWER=0.6 UPPER=0.65 SMEAR=0.1}
lq3_between-13The SUM action with label lq3_between-13 calculates the following quantities: Quantity    Type    Description  
lq3_between-13 scalar the sum of all the elements in the input vector: SUMCalculate the sum of the arguments More details ARGthe values input to this function=lq3_bt13 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
lq3_bt14The BETWEEN action with label lq3_bt14 calculates the following quantities: Quantity    Type    Description  
lq3_bt14 vector the vector obtained by doing an element-wise application of a function that is one if the input falls within a particular range and zero otherwise to the input vectors: BETWEENUse a switching function to determine how many of the input variables are within a certain range. More details ARGthe values input to this function=lq3_av SWITCHThis keyword is used if you want to employ an alternative to the continuous function defined above={GAUSSIAN LOWER=0.65 UPPER=0.7 SMEAR=0.1}
lq3_between-14The SUM action with label lq3_between-14 calculates the following quantities: Quantity    Type    Description  
lq3_between-14 scalar the sum of all the elements in the input vector: SUMCalculate the sum of the arguments More details ARGthe values input to this function=lq3_bt14 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
lq3_bt15The BETWEEN action with label lq3_bt15 calculates the following quantities: Quantity    Type    Description  
lq3_bt15 vector the vector obtained by doing an element-wise application of a function that is one if the input falls within a particular range and zero otherwise to the input vectors: BETWEENUse a switching function to determine how many of the input variables are within a certain range. More details ARGthe values input to this function=lq3_av SWITCHThis keyword is used if you want to employ an alternative to the continuous function defined above={GAUSSIAN LOWER=0.7 UPPER=0.75 SMEAR=0.1}
lq3_between-15The SUM action with label lq3_between-15 calculates the following quantities: Quantity    Type    Description  
lq3_between-15 scalar the sum of all the elements in the input vector: SUMCalculate the sum of the arguments More details ARGthe values input to this function=lq3_bt15 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
lq3_bt16The BETWEEN action with label lq3_bt16 calculates the following quantities: Quantity    Type    Description  
lq3_bt16 vector the vector obtained by doing an element-wise application of a function that is one if the input falls within a particular range and zero otherwise to the input vectors: BETWEENUse a switching function to determine how many of the input variables are within a certain range. More details ARGthe values input to this function=lq3_av SWITCHThis keyword is used if you want to employ an alternative to the continuous function defined above={GAUSSIAN LOWER=0.75 UPPER=0.8 SMEAR=0.1}
lq3_between-16The SUM action with label lq3_between-16 calculates the following quantities: Quantity    Type    Description  
lq3_between-16 scalar the sum of all the elements in the input vector: SUMCalculate the sum of the arguments More details ARGthe values input to this function=lq3_bt16 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
lq3_bt17The BETWEEN action with label lq3_bt17 calculates the following quantities: Quantity    Type    Description  
lq3_bt17 vector the vector obtained by doing an element-wise application of a function that is one if the input falls within a particular range and zero otherwise to the input vectors: BETWEENUse a switching function to determine how many of the input variables are within a certain range. More details ARGthe values input to this function=lq3_av SWITCHThis keyword is used if you want to employ an alternative to the continuous function defined above={GAUSSIAN LOWER=0.8 UPPER=0.85 SMEAR=0.1}
lq3_between-17The SUM action with label lq3_between-17 calculates the following quantities: Quantity    Type    Description  
lq3_between-17 scalar the sum of all the elements in the input vector: SUMCalculate the sum of the arguments More details ARGthe values input to this function=lq3_bt17 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
lq3_bt18The BETWEEN action with label lq3_bt18 calculates the following quantities: Quantity    Type    Description  
lq3_bt18 vector the vector obtained by doing an element-wise application of a function that is one if the input falls within a particular range and zero otherwise to the input vectors: BETWEENUse a switching function to determine how many of the input variables are within a certain range. More details ARGthe values input to this function=lq3_av SWITCHThis keyword is used if you want to employ an alternative to the continuous function defined above={GAUSSIAN LOWER=0.85 UPPER=0.9 SMEAR=0.1}
lq3_between-18The SUM action with label lq3_between-18 calculates the following quantities: Quantity    Type    Description  
lq3_between-18 scalar the sum of all the elements in the input vector: SUMCalculate the sum of the arguments More details ARGthe values input to this function=lq3_bt18 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
lq3_bt19The BETWEEN action with label lq3_bt19 calculates the following quantities: Quantity    Type    Description  
lq3_bt19 vector the vector obtained by doing an element-wise application of a function that is one if the input falls within a particular range and zero otherwise to the input vectors: BETWEENUse a switching function to determine how many of the input variables are within a certain range. More details ARGthe values input to this function=lq3_av SWITCHThis keyword is used if you want to employ an alternative to the continuous function defined above={GAUSSIAN LOWER=0.9 UPPER=0.95 SMEAR=0.1}
lq3_between-19The SUM action with label lq3_between-19 calculates the following quantities: Quantity    Type    Description  
lq3_between-19 scalar the sum of all the elements in the input vector: SUMCalculate the sum of the arguments More details ARGthe values input to this function=lq3_bt19 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
lq3_bt20The BETWEEN action with label lq3_bt20 calculates the following quantities: Quantity    Type    Description  
lq3_bt20 vector the vector obtained by doing an element-wise application of a function that is one if the input falls within a particular range and zero otherwise to the input vectors: BETWEENUse a switching function to determine how many of the input variables are within a certain range. More details ARGthe values input to this function=lq3_av SWITCHThis keyword is used if you want to employ an alternative to the continuous function defined above={GAUSSIAN LOWER=0.95 UPPER=1 SMEAR=0.1}
lq3_between-20The SUM action with label lq3_between-20 calculates the following quantities: Quantity    Type    Description  
lq3_between-20 scalar the sum of all the elements in the input vector: SUMCalculate the sum of the arguments More details ARGthe values input to this function=lq3_bt20 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input --- PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=lq3.* FILEthe name of the file on which to output these quantities=colvar

The following calculates the LOCAL_Q3 parameters for atoms 1-5 only. For each of these atoms comparisons of the geometry of the coordination sphere are done with those of all the other atoms in the system. The final quantity is the average and is outputted to a file

Click on the labels of the actions for more information on what each action computes

q3aThe Q3 action with label q3a calculates the following quantities: Quantity    Type    Description  
q3a vector the norms of the vectors of spherical harmonic coefficients: Q3Calculate 3rd order Steinhardt parameters. This action is a shortcut and it has hidden defaults. More details SPECIESAthe list of atoms for which the symmetry function is being calculated=1-5 SPECIESBthe list of atoms that can be in the environments of each of the atoms for which the symmetry function is being calculated=1-64 D_0 The d_0 parameter of the switching function=1.3 R_0The r_0 parameter of the switching function=0.2
q3a: Q3Calculate 3rd order Steinhardt parameters. This action is a shortcut and uses the defaults shown here. More details SPECIESAthe list of atoms for which the symmetry function is being calculated=1-5 SPECIESBthe list of atoms that can be in the environments of each of the atoms for which the symmetry function is being calculated=1-64 D_0 The d_0 parameter of the switching function=1.3 R_0The r_0 parameter of the switching function=0.2  NN The n parameter of the switching function =6 MM The m parameter of the switching function; 0 implies 2*NN=0
# PLUMED interprets the command:
# q3a: Q3 SPECIESA=1-5 SPECIESB=1-64 D_0=1.3 R_0=0.2
# as follows (Click the red comment above to revert to the short version of the input):
q3a_grpThe GROUP action with label q3a_grp calculates the following quantities: Quantity    Type    Description  
q3a_grp atoms indices of atoms specified in GROUP: GROUPDefine a group of atoms so that a particular list of atoms can be referenced with a single label in definitions of CVs or virtual atoms. More details ATOMSthe numerical indexes for the set of atoms in the group=1-5
q3a_matThe CONTACT_MATRIX action with label q3a_mat calculates the following quantities: Quantity    Type    Description  
q3a_mat.w matrix a matrix containing the weights for the bonds between each pair of atoms
q3a_mat.x matrix the projection of the bond on the x axis
q3a_mat.y matrix the projection of the bond on the y axis
q3a_mat.z matrix the projection of the bond on the z axis: CONTACT_MATRIXAdjacency matrix in which two atoms are adjacent if they are within a certain cutoff. More details GROUPAwhen you are calculating the adjacency matrix between two sets of atoms this keyword is used to specify the atoms along with the keyword GROUPB=1-5 GROUPBwhen you are calculating the adjacency matrix between two sets of atoms this keyword is used to specify the atoms along with the keyword GROUPA=1-64 R_0The r_0 parameter of the switching function=0.2 D_0 The d_0 parameter of the switching function=1.3 NN The n parameter of the switching function =6 MM The m parameter of the switching function; 0 implies 2*NN=0 COMPONENTS also calculate the components of the vectors connecting the atoms in the contact matrix
q3a_shThe SPHERICAL_HARMONIC action with label q3a_sh calculates the following quantities: Quantity    Type    Description  
q3a_sh.rm-n3 matrix the real parts of the spherical harmonic values with the m value given  This is the n3th of these quantities
q3a_sh.rm-n2 matrix the real parts of the spherical harmonic values with the m value given  This is the n2th of these quantities
q3a_sh.rm-n1 matrix the real parts of the spherical harmonic values with the m value given  This is the n1th of these quantities
q3a_sh.rm-0 matrix the real parts of the spherical harmonic values with the m value given  This is the 0th of these quantities
q3a_sh.rm-p1 matrix the real parts of the spherical harmonic values with the m value given  This is the p1th of these quantities
q3a_sh.rm-p2 matrix the real parts of the spherical harmonic values with the m value given  This is the p2th of these quantities
q3a_sh.rm-p3 matrix the real parts of the spherical harmonic values with the m value given  This is the p3th of these quantities
q3a_sh.im-n3 matrix the real parts of the spherical harmonic values with the m value given  This is the n3th of these quantities
q3a_sh.im-n2 matrix the real parts of the spherical harmonic values with the m value given  This is the n2th of these quantities
q3a_sh.im-n1 matrix the real parts of the spherical harmonic values with the m value given  This is the n1th of these quantities
q3a_sh.im-0 matrix the real parts of the spherical harmonic values with the m value given  This is the 0th of these quantities
q3a_sh.im-p1 matrix the real parts of the spherical harmonic values with the m value given  This is the p1th of these quantities
q3a_sh.im-p2 matrix the real parts of the spherical harmonic values with the m value given  This is the p2th of these quantities
q3a_sh.im-p3 matrix the real parts of the spherical harmonic values with the m value given  This is the p3th of these quantities: SPHERICAL_HARMONICCalculate the values of all the spherical harmonic funtions for a particular value of l. More details ARGthe values input to this function=q3a_mat.x,q3a_mat.y,q3a_mat.z,q3a_mat.w Lthe value of the angular momentum=3
q3a_denom_onesThe CONSTANT action with label q3a_denom_ones calculates the following quantities: Quantity    Type    Description  
q3a_denom_ones vector the constant value that was read from the plumed input: ONESCreate a constant vector with all elements equal to one More details SIZEthe number of ones that you would like to create=64
q3a_denomThe MATRIX_VECTOR_PRODUCT action with label q3a_denom calculates the following quantities: Quantity    Type    Description  
q3a_denom vector the vector that is obtained by taking the product between the matrix and the vector that were input: MATRIX_VECTOR_PRODUCTCalculate the product of the matrix and the vector More details ARGthe label for the matrix and the vector/scalar that are being multiplied=q3a_mat.w,q3a_denom_ones
q3a_spThe MATRIX_VECTOR_PRODUCT action with label q3a_sp calculates the following quantities: Quantity    Type    Description  
q3a_sp.rm-n3 vector the product of the matrix q3a_sh.rm-n3 and the vector q3a_denom_ones
q3a_sp.rm-n2 vector the product of the matrix q3a_sh.rm-n2 and the vector q3a_denom_ones
q3a_sp.rm-n1 vector the product of the matrix q3a_sh.rm-n1 and the vector q3a_denom_ones
q3a_sp.rm-0 vector the product of the matrix q3a_sh.rm-0 and the vector q3a_denom_ones
q3a_sp.rm-p1 vector the product of the matrix q3a_sh.rm-p1 and the vector q3a_denom_ones
q3a_sp.rm-p2 vector the product of the matrix q3a_sh.rm-p2 and the vector q3a_denom_ones
q3a_sp.rm-p3 vector the product of the matrix q3a_sh.rm-p3 and the vector q3a_denom_ones
q3a_sp.im-n3 vector the product of the matrix q3a_sh.im-n3 and the vector q3a_denom_ones
q3a_sp.im-n2 vector the product of the matrix q3a_sh.im-n2 and the vector q3a_denom_ones
q3a_sp.im-n1 vector the product of the matrix q3a_sh.im-n1 and the vector q3a_denom_ones
q3a_sp.im-0 vector the product of the matrix q3a_sh.im-0 and the vector q3a_denom_ones
q3a_sp.im-p1 vector the product of the matrix q3a_sh.im-p1 and the vector q3a_denom_ones
q3a_sp.im-p2 vector the product of the matrix q3a_sh.im-p2 and the vector q3a_denom_ones
q3a_sp.im-p3 vector the product of the matrix q3a_sh.im-p3 and the vector q3a_denom_ones: MATRIX_VECTOR_PRODUCTCalculate the product of the matrix and the vector More details ARGthe label for the matrix and the vector/scalar that are being multiplied=q3a_sh.*,q3a_denom_ones
q3a_norm2The COMBINE action with label q3a_norm2 calculates the following quantities: Quantity    Type    Description  
q3a_norm2 vector the vector obtained by doing an element-wise application of a linear compbination to the input vectors: COMBINECalculate a polynomial combination of a set of other variables. More details PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO POWERS the powers to which you are raising each of the arguments in your function=2,2,2,2,2,2,2,2,2,2,2,2,2,2 ARGthe values input to this function=q3a_sp.rm-n3,q3a_sp.im-n3,q3a_sp.rm-n2,q3a_sp.im-n2,q3a_sp.rm-n1,q3a_sp.im-n1,q3a_sp.rm-0,q3a_sp.im-0,q3a_sp.rm-p1,q3a_sp.im-p1,q3a_sp.rm-p2,q3a_sp.im-p2,q3a_sp.rm-p3,q3a_sp.im-p3
q3a_normThe CUSTOM action with label q3a_norm calculates the following quantities: Quantity    Type    Description  
q3a_norm vector the vector obtained by doing an element-wise application of an arbitrary function to the input vectors: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=q3a_norm2 FUNCthe function you wish to evaluate=sqrt(x) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
q3aThe CUSTOM action with label q3a calculates the following quantities: Quantity    Type    Description  
q3a vector the vector obtained by doing an element-wise application of an arbitrary function to the input vectors: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=q3a_norm,q3a_denom FUNCthe function you wish to evaluate=x/y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input --- q3bThe Q3 action with label q3b calculates the following quantities: Quantity    Type    Description  
q3b vector the norms of the vectors of spherical harmonic coefficients: Q3Calculate 3rd order Steinhardt parameters. This action is a shortcut and it has hidden defaults. More details SPECIESAthe list of atoms for which the symmetry function is being calculated=6-64 SPECIESBthe list of atoms that can be in the environments of each of the atoms for which the symmetry function is being calculated=1-64 D_0 The d_0 parameter of the switching function=1.3 R_0The r_0 parameter of the switching function=0.2
q3b: Q3Calculate 3rd order Steinhardt parameters. This action is a shortcut and uses the defaults shown here. More details SPECIESAthe list of atoms for which the symmetry function is being calculated=6-64 SPECIESBthe list of atoms that can be in the environments of each of the atoms for which the symmetry function is being calculated=1-64 D_0 The d_0 parameter of the switching function=1.3 R_0The r_0 parameter of the switching function=0.2  NN The n parameter of the switching function =6 MM The m parameter of the switching function; 0 implies 2*NN=0
# PLUMED interprets the command:
# q3b: Q3 SPECIESA=6-64 SPECIESB=1-64 D_0=1.3 R_0=0.2
# as follows (Click the red comment above to revert to the short version of the input):
q3b_grpThe GROUP action with label q3b_grp calculates the following quantities: Quantity    Type    Description  
q3b_grp atoms indices of atoms specified in GROUP: GROUPDefine a group of atoms so that a particular list of atoms can be referenced with a single label in definitions of CVs or virtual atoms. More details ATOMSthe numerical indexes for the set of atoms in the group=6-64
q3b_matThe CONTACT_MATRIX action with label q3b_mat calculates the following quantities: Quantity    Type    Description  
q3b_mat.w matrix a matrix containing the weights for the bonds between each pair of atoms
q3b_mat.x matrix the projection of the bond on the x axis
q3b_mat.y matrix the projection of the bond on the y axis
q3b_mat.z matrix the projection of the bond on the z axis: CONTACT_MATRIXAdjacency matrix in which two atoms are adjacent if they are within a certain cutoff. More details GROUPAwhen you are calculating the adjacency matrix between two sets of atoms this keyword is used to specify the atoms along with the keyword GROUPB=6-64 GROUPBwhen you are calculating the adjacency matrix between two sets of atoms this keyword is used to specify the atoms along with the keyword GROUPA=1-64 R_0The r_0 parameter of the switching function=0.2 D_0 The d_0 parameter of the switching function=1.3 NN The n parameter of the switching function =6 MM The m parameter of the switching function; 0 implies 2*NN=0 COMPONENTS also calculate the components of the vectors connecting the atoms in the contact matrix
q3b_shThe SPHERICAL_HARMONIC action with label q3b_sh calculates the following quantities: Quantity    Type    Description  
q3b_sh.rm-n3 matrix the real parts of the spherical harmonic values with the m value given  This is the n3th of these quantities
q3b_sh.rm-n2 matrix the real parts of the spherical harmonic values with the m value given  This is the n2th of these quantities
q3b_sh.rm-n1 matrix the real parts of the spherical harmonic values with the m value given  This is the n1th of these quantities
q3b_sh.rm-0 matrix the real parts of the spherical harmonic values with the m value given  This is the 0th of these quantities
q3b_sh.rm-p1 matrix the real parts of the spherical harmonic values with the m value given  This is the p1th of these quantities
q3b_sh.rm-p2 matrix the real parts of the spherical harmonic values with the m value given  This is the p2th of these quantities
q3b_sh.rm-p3 matrix the real parts of the spherical harmonic values with the m value given  This is the p3th of these quantities
q3b_sh.im-n3 matrix the real parts of the spherical harmonic values with the m value given  This is the n3th of these quantities
q3b_sh.im-n2 matrix the real parts of the spherical harmonic values with the m value given  This is the n2th of these quantities
q3b_sh.im-n1 matrix the real parts of the spherical harmonic values with the m value given  This is the n1th of these quantities
q3b_sh.im-0 matrix the real parts of the spherical harmonic values with the m value given  This is the 0th of these quantities
q3b_sh.im-p1 matrix the real parts of the spherical harmonic values with the m value given  This is the p1th of these quantities
q3b_sh.im-p2 matrix the real parts of the spherical harmonic values with the m value given  This is the p2th of these quantities
q3b_sh.im-p3 matrix the real parts of the spherical harmonic values with the m value given  This is the p3th of these quantities: SPHERICAL_HARMONICCalculate the values of all the spherical harmonic funtions for a particular value of l. More details ARGthe values input to this function=q3b_mat.x,q3b_mat.y,q3b_mat.z,q3b_mat.w Lthe value of the angular momentum=3
q3b_denom_onesThe CONSTANT action with label q3b_denom_ones calculates the following quantities: Quantity    Type    Description  
q3b_denom_ones vector the constant value that was read from the plumed input: ONESCreate a constant vector with all elements equal to one More details SIZEthe number of ones that you would like to create=64
q3b_denomThe MATRIX_VECTOR_PRODUCT action with label q3b_denom calculates the following quantities: Quantity    Type    Description  
q3b_denom vector the vector that is obtained by taking the product between the matrix and the vector that were input: MATRIX_VECTOR_PRODUCTCalculate the product of the matrix and the vector More details ARGthe label for the matrix and the vector/scalar that are being multiplied=q3b_mat.w,q3b_denom_ones
q3b_spThe MATRIX_VECTOR_PRODUCT action with label q3b_sp calculates the following quantities: Quantity    Type    Description  
q3b_sp.rm-n3 vector the product of the matrix q3b_sh.rm-n3 and the vector q3b_denom_ones
q3b_sp.rm-n2 vector the product of the matrix q3b_sh.rm-n2 and the vector q3b_denom_ones
q3b_sp.rm-n1 vector the product of the matrix q3b_sh.rm-n1 and the vector q3b_denom_ones
q3b_sp.rm-0 vector the product of the matrix q3b_sh.rm-0 and the vector q3b_denom_ones
q3b_sp.rm-p1 vector the product of the matrix q3b_sh.rm-p1 and the vector q3b_denom_ones
q3b_sp.rm-p2 vector the product of the matrix q3b_sh.rm-p2 and the vector q3b_denom_ones
q3b_sp.rm-p3 vector the product of the matrix q3b_sh.rm-p3 and the vector q3b_denom_ones
q3b_sp.im-n3 vector the product of the matrix q3b_sh.im-n3 and the vector q3b_denom_ones
q3b_sp.im-n2 vector the product of the matrix q3b_sh.im-n2 and the vector q3b_denom_ones
q3b_sp.im-n1 vector the product of the matrix q3b_sh.im-n1 and the vector q3b_denom_ones
q3b_sp.im-0 vector the product of the matrix q3b_sh.im-0 and the vector q3b_denom_ones
q3b_sp.im-p1 vector the product of the matrix q3b_sh.im-p1 and the vector q3b_denom_ones
q3b_sp.im-p2 vector the product of the matrix q3b_sh.im-p2 and the vector q3b_denom_ones
q3b_sp.im-p3 vector the product of the matrix q3b_sh.im-p3 and the vector q3b_denom_ones: MATRIX_VECTOR_PRODUCTCalculate the product of the matrix and the vector More details ARGthe label for the matrix and the vector/scalar that are being multiplied=q3b_sh.*,q3b_denom_ones
q3b_norm2The COMBINE action with label q3b_norm2 calculates the following quantities: Quantity    Type    Description  
q3b_norm2 vector the vector obtained by doing an element-wise application of a linear compbination to the input vectors: COMBINECalculate a polynomial combination of a set of other variables. More details PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO POWERS the powers to which you are raising each of the arguments in your function=2,2,2,2,2,2,2,2,2,2,2,2,2,2 ARGthe values input to this function=q3b_sp.rm-n3,q3b_sp.im-n3,q3b_sp.rm-n2,q3b_sp.im-n2,q3b_sp.rm-n1,q3b_sp.im-n1,q3b_sp.rm-0,q3b_sp.im-0,q3b_sp.rm-p1,q3b_sp.im-p1,q3b_sp.rm-p2,q3b_sp.im-p2,q3b_sp.rm-p3,q3b_sp.im-p3
q3b_normThe CUSTOM action with label q3b_norm calculates the following quantities: Quantity    Type    Description  
q3b_norm vector the vector obtained by doing an element-wise application of an arbitrary function to the input vectors: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=q3b_norm2 FUNCthe function you wish to evaluate=sqrt(x) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
q3bThe CUSTOM action with label q3b calculates the following quantities: Quantity    Type    Description  
q3b vector the vector obtained by doing an element-wise application of an arbitrary function to the input vectors: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=q3b_norm,q3b_denom FUNCthe function you wish to evaluate=x/y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input --- w3The LOCAL_Q3 action with label w3 calculates the following quantities: Quantity    Type    Description  
w3 vector the values of the local steinhardt parameters for the input atoms
w3_mean scalar the mean of the colvars: LOCAL_Q3Calculate the local degree of order around an atoms by taking the average dot product between the q_3 vector on the central atom and the q_3 vector on the atoms in the first coordination sphere. This action is a shortcut. More details SPECIESthe label of the action that computes the Steinhardt parameters for which you would like to calculate local steinhardt parameters=q3a,q3b SWITCHThis keyword is used if you want to employ an alternative to the continuous swiching function defined above={RATIONAL D_0=1.3 R_0=0.2} MEAN calculate the mean of all the quantities
# PLUMED interprets the command:
# w3: LOCAL_Q3 SPECIES=q3a,q3b SWITCH={RATIONAL D_0=1.3 R_0=0.2} MEAN
# as follows (Click the red comment above to revert to the short version of the input):
w3_uvecThe CONSTANT action with label w3_uvec calculates the following quantities: Quantity    Type    Description  
w3_uvec vector the constant value that was read from the plumed input: ONESCreate a constant vector with all elements equal to one More details SIZEthe number of ones that you would like to create=14
w3_grpThe GROUP action with label w3_grp calculates the following quantities: Quantity    Type    Description  
w3_grp atoms indices of atoms specified in GROUP: GROUPDefine a group of atoms so that a particular list of atoms can be referenced with a single label in definitions of CVs or virtual atoms. More details ATOMSthe numerical indexes for the set of atoms in the group=q3a,q3b
w3_magsThe CONCATENATE action with label w3_mags calculates the following quantities: Quantity    Type    Description  
w3_mags vector the concatenated vector/matrix that was constructed from the input values: CONCATENATEJoin vectors or matrices together More details ARGthe values that should be concatenated together to form the output vector=q3a_norm,q3b_norm
w3_uvecs1The VSTACK action with label w3_uvecs1 calculates the following quantities: Quantity    Type    Description  
w3_uvecs1 matrix a matrix that contains the input vectors in its columns: VSTACKCreate a matrix by stacking vectors together More details ARGthe values that you would like to stack together to construct the output matrix=q3a_sp.rm-n3,q3a_sp.im-n3,q3a_sp.rm-n2,q3a_sp.im-n2,q3a_sp.rm-n1,q3a_sp.im-n1,q3a_sp.rm-0,q3a_sp.im-0,q3a_sp.rm-p1,q3a_sp.im-p1,q3a_sp.rm-p2,q3a_sp.im-p2,q3a_sp.rm-p3,q3a_sp.im-p3
w3_uvecs2The VSTACK action with label w3_uvecs2 calculates the following quantities: Quantity    Type    Description  
w3_uvecs2 matrix a matrix that contains the input vectors in its columns: VSTACKCreate a matrix by stacking vectors together More details ARGthe values that you would like to stack together to construct the output matrix=q3b_sp.rm-n3,q3b_sp.im-n3,q3b_sp.rm-n2,q3b_sp.im-n2,q3b_sp.rm-n1,q3b_sp.im-n1,q3b_sp.rm-0,q3b_sp.im-0,q3b_sp.rm-p1,q3b_sp.im-p1,q3b_sp.rm-p2,q3b_sp.im-p2,q3b_sp.rm-p3,q3b_sp.im-p3
w3_nmatThe OUTER_PRODUCT action with label w3_nmat calculates the following quantities: Quantity    Type    Description  
w3_nmat matrix a matrix containing the outer product of the two input vectors that was obtained using the function that was input: OUTER_PRODUCTCalculate the outer product matrix of two vectors More details ARGthe labels of the two vectors from which the outer product is being computed=w3_mags,w3_uvec
w3_uvecsThe CONCATENATE action with label w3_uvecs calculates the following quantities: Quantity    Type    Description  
w3_uvecs matrix the concatenated vector/matrix that was constructed from the input values: CONCATENATEJoin vectors or matrices together More details MATRIX11specify the matrices that you wish to join together into a single matrix=w3_uvecs1 MATRIX21specify the matrices that you wish to join together into a single matrix=w3_uvecs2
w3_vecsThe CUSTOM action with label w3_vecs calculates the following quantities: Quantity    Type    Description  
w3_vecs matrix the matrix obtained by doing an element-wise application of an arbitrary function to the input matrix: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=w3_uvecs,w3_nmat FUNCthe function you wish to evaluate=x/y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
w3_vecsTThe TRANSPOSE action with label w3_vecsT calculates the following quantities: Quantity    Type    Description  
w3_vecsT matrix the transpose of the input matrix: TRANSPOSECalculate the transpose of a matrix More details ARGthe label of the vector or matrix that should be transposed=w3_vecs
w3_cmapThe CONTACT_MATRIX action with label w3_cmap calculates the following quantities: Quantity    Type    Description  
w3_cmap matrix a matrix containing the weights for the bonds between each pair of atoms: CONTACT_MATRIXAdjacency matrix in which two atoms are adjacent if they are within a certain cutoff. More details GROUPspecifies the list of atoms that should be assumed indistinguishable=q3a,q3b SWITCHthe input for the switching function that acts upon the distance between each pair of atoms. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=1.3 R_0=0.2}
w3_dpmatThe MATRIX_PRODUCT action with label w3_dpmat calculates the following quantities: Quantity    Type    Description  
w3_dpmat matrix the product of the two input matrices: MATRIX_PRODUCTCalculate the product of two matrices More details ARGthe label of the two matrices from which the product is calculated=w3_vecs,w3_vecsT
w3_prodThe CUSTOM action with label w3_prod calculates the following quantities: Quantity    Type    Description  
w3_prod matrix the matrix obtained by doing an element-wise application of an arbitrary function to the input matrix: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=w3_cmap,w3_dpmat FUNCthe function you wish to evaluate=x*y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
w3_onesThe CONSTANT action with label w3_ones calculates the following quantities: Quantity    Type    Description  
w3_ones vector the constant value that was read from the plumed input: ONESCreate a constant vector with all elements equal to one More details SIZEthe number of ones that you would like to create=64
w3The MATRIX_VECTOR_PRODUCT action with label w3 calculates the following quantities: Quantity    Type    Description  
w3 vector the vector that is obtained by taking the product between the matrix and the vector that were input: MATRIX_VECTOR_PRODUCTCalculate the product of the matrix and the vector More details ARGthe label for the matrix and the vector/scalar that are being multiplied=w3_prod,w3_ones
w3_denomThe MATRIX_VECTOR_PRODUCT action with label w3_denom calculates the following quantities: Quantity    Type    Description  
w3_denom vector the vector that is obtained by taking the product between the matrix and the vector that were input: MATRIX_VECTOR_PRODUCTCalculate the product of the matrix and the vector More details ARGthe label for the matrix and the vector/scalar that are being multiplied=w3_cmap,w3_ones
w3_avThe CUSTOM action with label w3_av calculates the following quantities: Quantity    Type    Description  
w3_av vector the vector obtained by doing an element-wise application of an arbitrary function to the input vectors: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=w3,w3_denom FUNCthe function you wish to evaluate=x/y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
w3_meanThe MEAN action with label w3_mean calculates the following quantities: Quantity    Type    Description  
w3_mean scalar the mean of all the elements in the input vector: MEANCalculate the arithmetic mean of the elements in a vector More details ARGthe values input to this function=w3_av PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input --- PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=w3.* FILEthe name of the file on which to output these quantities=colvar

Syntax

The following table describes the keywords and options that can be used with this action

Keyword	Type	Default	Description
SPECIES	optional	not used	the label of the action that computes the Steinhardt parameters for which you would like to calculate local steinhardt parameters
SPECIESA	optional	not used	the label of the action that computes the Steinhardt parameters for which you would like to calculate local steinhardt parameters
SPECIESB	optional	not used	the label of the action that computes the Steinhardt parameters that you would like to use when calculating the loal steinhardt parameters
SWITCH	optional	not used	This keyword is used if you want to employ an alternative to the continuous swiching function defined above
LOWMEM	optional	false	this flag does nothing and is present only to ensure back-compatibility
LESS_THAN	optional	not used	calculate the number of variables that are less than a certain target value. Options for this keyword are explained in the documentation for LESS_THAN.
MORE_THAN	optional	not used	calculate the number of variables that are more than a certain target value. Options for this keyword are explained in the documentation for MORE_THAN.
ALT_MIN	optional	not used	calculate the minimum value
MIN	optional	not used	calculate the minimum value
MAX	optional	not used	calculate the maximum value
BETWEEN	optional	not used	calculate the number of values that are within a certain range. Options for this keyword are explained in the documentation for BETWEEN.
HIGHEST	optional	false	this flag allows you to recover the highest of these variables
HISTOGRAM	optional	not used	calculate a discretized histogram of the distribution of values
LOWEST	optional	false	this flag allows you to recover the lowest of these variables
SUM	optional	false	calculate the sum of all the quantities
MEAN	optional	false	calculate the mean of all the quantities

Quantity	Type	Description
q3	vector	the norms of the vectors of spherical harmonic coefficients