The following list contains descriptions of a number of the colvars that are currently implemented in PLUMED.
ADAPTIVE_PATH | Compute path collective variables that adapt to the lowest free energy path connecting states A and B. |
ALPHARMSD | Probe the alpha helical content of a protein structure. |
ANGLE | Calculate an angle. |
ANGLES | Calculate an angle. |
ANGLE_SCALAR | Calculate an angle. |
ANGLE_VECTOR | Calculate multiple angles. |
ANTIBETARMSD | Probe the antiparallel beta sheet content of your protein structure. |
BETWEEN_MATRIX | Transform all the elements of a matrix using a switching function that is oen when the input value is within a particular range |
BOPS | Calculate the BOPS order parameter |
CELL | Calculate the components of the simulation cell |
COMBINE_MATRIX | Calculate the sum of a number of matrices |
CONSTANT | Create a constant value that can be passed to actions |
CONTACTMAP | Calculate the distances between a number of pairs of atoms and transform each distance by a switching function. |
COORDINATION | Calculate coordination numbers. |
CUSTOM_MATRIX | Calculate an arbitrary function piecewise for one or multiple input matrices. |
DHENERGY | Calculate Debye-Huckel interaction energy among GROUPA and GROUPB. |
DIHCOR | Measures the degree of similarity between dihedral angles. |
DIHEDRAL_CORRELATION | Measure the correlation between a pair of dihedral angles |
DIHEDRAL_CORRELATION_SCALAR | Measure the correlation between a multiple pairs of dihedral angles |
DIHEDRAL_CORRELATION_VECTOR | Measure the correlation between a multiple pairs of dihedral angles |
DIMER | This CV computes the dimer interaction energy for a collection of dimers. |
DIPOLE | Calculate the dipole moment for a group of atoms. |
DIPOLE_SCALAR | Calculate the dipole moment for a group of atoms. |
DISTANCE | Calculate the distance between a pair of atoms. |
DISTANCE_FROM_CONTOUR | Calculate the perpendicular distance from a Willard-Chandler dividing surface. |
DISTANCE_FROM_SPHERICAL_CONTOUR | Calculate the perpendicular distance from a Willard-Chandler dividing surface. |
DOPS | Calculate the DOPS order parameter |
EEFSOLV | Calculates EEF1 solvation free energy for a group of atoms. |
ENERGY | Calculate the total potential energy of the simulation box. |
ERMSD | Calculate eRMSD with respect to a reference structure. |
EXTRACV | Allow PLUMED to use collective variables computed in the MD engine. |
FAKE | This is a fake colvar container used by cltools or various other actions that supports input and period definitions |
GEOMETRIC_PATH | Distance along and from a path calculated using geometric formulas |
GHBFIX | Calculate the GHBFIX interaction energy among GROUPA and GROUPBusing a potential defined in Kührová et al., Improving the performance of the AMBER RNA force field bytuning the hydrogen-bonding interactions, JCTC, 2019. Essentially it is a switching function being -1 for small distances and 0 for large distances with a smooth interpolation in the middle. This can be scaled as desired by specifying interaction scaling parameters and energy units. |
GPATH | Distance along and from a path calculated using geometric formulas |
GPROPERTYMAP | Property maps but with a more flexible framework for the distance metric being used. |
GSYMFUNC_THREEBODY | Calculate functions of the coordinates of the coordinates of all pairs of bonds in the first coordination sphere of an atom |
GYRATION | Calculate the radius of gyration, or other properties related to it. |
GYRATION_FAST | Calculate the radius of gyration, or other properties related to it. |
HBPAMM_SA | Calculate the number of hydrogen bonds each acceptor participates in using the HBPamm method |
HBPAMM_SD | Calculate the number of hydrogen bonds each donor participates in using the HBPamm method |
HBPAMM_SH | Calculate the number of hydrogen bonds each hydrogen participates in using the HBPamm method |
HIGHEST_SCALAR | Calculate the highest of a set of sclalar arguments |
HIGHEST_VECTOR | Calculate the largest element in a vector of inputs |
LESS_THAN_MATRIX | Transform all the elements of a matrix using a switching function that is one when the input value is smaller than a threshold |
LOWEST_SCALAR | Calculate the lowest of a set of sclalar arguments |
LOWEST_VECTOR | Calculate the lowest element in a vector of inputs |
MATHEVAL_MATRIX | Calculate an arbitrary function piecewise for one or multiple input matrices. |
MEAN | Calculate the arithmetic mean of the elements in a vector |
MEAN_SCALAR | Calculate the arithmetic mean of the set of input scalars |
MEAN_VECTOR | Calculate the arithmetic mean of the elements in a vector |
MORE_THAN_MATRIX | Transform all the elements of a matrix using a switching function that is one when the input value is larger than a threshold |
ONES | Create a constant vector with all elements equal to one |
OUTER_PRODUCT | Calculate the outer product matrix of two vectors |
PARABETARMSD | Probe the parallel beta sheet content of your protein structure. |
PATH | Path collective variables with a more flexible framework for the distance metric being used. |
PATHMSD | This Colvar calculates path collective variables. |
PCAVARS | Projection on principal component eigenvectors or other high dimensional linear subspace |
PDB2CONSTANT | Create a constant value from a PDB input file |
PLANE | Calculate the plane perpendicular to two vectors in order to represent the orientation of a planar molecule. |
PLANE_SCALAR | Calculate the plane perpendicular to two vectors in order to represent the orientation of a planar molecule. |
PLANE_VECTOR | Calculate the plane perpendicular to two vectors in order to represent the orientation of a planar molecule multiple times. |
POSITION | Calculate the components of the position of an atom. |
POSITION_SCALAR | Calculate the components of the position of an atom. |
POSITION_VECTOR | Create a vector that holds the components of the position of a set of atoms. |
PROJECTION_ON_AXIS | Calculate a position based on the projection along and extension from a defined axis. |
PROPERTYMAP | Calculate generic property maps. |
PUCKERING | Calculate sugar pseudorotation coordinates. |
PYCVINTERFACE | Define collective variables in the Python language. |
QUATERNION | Calculate quaternions for molecules. |
QUATERNION_SCALAR | Calculate a single quaternion |
QUATERNION_VECTOR | Calculate multiple quaternions |
READMASSCHARGE | Set the masses and charges from an input PDB file. |
ROPS | Calculate the ROPS order parameter |
SUM | Calculate the sum of the arguments |
SUM_MATRIX | Sum all the elements in a matrix |
SUM_SCALAR | Calculate the SUM of the set of input scalars |
SUM_VECTOR | Calculate the sum of the elements in a vector |
TEMPLATE | This file provides a template for if you want to introduce a new CV. |
TORSION | Calculate a torsional angle. |
TORSION_SCALAR | Calculate a torsional angle. |
VOLUME | Calculate the volume of the simulation box. |
XANGLES | Calculate the angle between an arbitrary vector and the positive x direction |
XYTORSIONS | Calculate the torsional angle around the x axis between an arbitrary vector and the positive y direction |
XZTORSIONS | Calculate the torsional angle around the x axis between an arbitrary vector and the positive z direction |
YANGLES | Calculate the angle between an arbitrary vector and the positive y direction |
YXTORSIONS | Calculate the torsional angle around the y axis between an arbitrary vector and the positive x direction |
YZTORSIONS | Calculate the torsional angle around the y axis between an arbitrary vector and the positive z direction |
ZANGLES | Calculate the angle between an arbitrary vector and the positive z direction |
ZXTORSIONS | Calculate the torsional angle around the z axis between an arbitrary vector and the positive x direction |
ZYTORSIONS | Calculate the torsional angle around the z axis between an arbitrary vector and the positive y direction |
In addition to the keywords above, by enabling optional modules you can access to the following keywords:
CS2BACKBONE | (from PLUMED-ISDB module) Calculates the backbone chemical shifts for a protein. |
EMMI | (from PLUMED-ISDB module) Calculate the fit of a structure or ensemble of structures with a cryo-EM density map. |
EMMIVOX | (from PLUMED-ISDB module) Bayesian single-structure and ensemble refinement with cryo-EM maps. |
FRET | (from PLUMED-ISDB module) Calculates the FRET efficiency between a pair of atoms.The efficiency is calculated using the Forster relation: |
FUNNEL_PS | (from Funnel-Metadynamics (FM) module) FUNNEL_PS implements the Funnel-Metadynamics (FM) technique in PLUMED 2. |
FUSIONPOREEXPANSIONP | (from Membrane Fusion module) A CV for inducing the expansion of a fusion pore from a nucleated fusion pore. |
FUSIONPORENUCLEATIONP | (from Membrane Fusion module) A CV for inducing the nucleation of the fusion pore from a hemifusion stalk. |
JCOUPLING | (from PLUMED-ISDB module) Calculates 3J coupling constants for a dihedral angle. |
MEMFUSIONP | (from Membrane Fusion module) Calculate a CV that can induce the formation of the hemifusion stalk between two initially flat and planar bilayers. |
METATENSOR | (from Metatensor module) Use arbitrary machine learning models as collective variables. |
NOE | (from PLUMED-ISDB module) Calculates NOE intensities as sums of 1/r^6, also averaging over multiple equivalent atoms or ambiguous NOE. |
PCS | (from PLUMED-ISDB module) Calculates the Pseudo-contact shift of a nucleus determined by the presence of a metal ion susceptible to anisotropic magnetization. |
PIV | (from PIV collective variable module) Calculates the PIV-distance. |
PRE | (from PLUMED-ISDB module) Calculates the Paramagnetic Resonance Enhancement intensity ratio between a spin label atom and a list of atoms . |
RDC | (from PLUMED-ISDB module) Calculates the (Residual) Dipolar Coupling between two atoms. |
S2CM | (from S2 contact model collective variable module) S2 contact model CV. |
SANS | (from PLUMED-ISDB module) Calculates SANS intensity. |
SASA_HASEL | (from SASA collective variable module) Calculates the solvent accessible surface area (SASA) of a protein molecule, or other properties related to it. |
SASA_LCPO | (from SASA collective variable module) Calculates the solvent accessible surface area (SASA) of a protein molecule, or other properties related to it. |
SAXS | (from PLUMED-ISDB module) Calculates SAXS intensity. |
SHADOW | (from PLUMED-ISDB module) Communicate atoms positions among replicas and calculate the RMSD with respect to a mother (reference) simulation. |
SIZESHAPE_POSITION_LINEAR_PROJ | (from sizeshape collective variable module) Calculates a linear projection in the space of a given reference configurational distribution in size-and-shape space. |
SIZESHAPE_POSITION_MAHA_DIST | (from sizeshape collective variable module) Calculates Mahalanobis distance of a current configuration from a given reference configurational distribution in size-and-shape space. |