Shortcut: DUMPMULTICOLVAR

Module	multicolvar
Description	Usage
Dump atom positions and a vector of values to a file.

Further details and examples

Dump atom positions and a vector of values to a file.

This action has been depracated as the same result can be be achieved using DUMPATOMS as you can if you look at the expanded version of the shortct in the example input below:

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

c1The COORDINATIONNUMBER action with label c1 calculates the following quantities:
 Quantity   
 Type   
 Description  
c1
vector
the coordination numbers of the specified atoms: COORDINATIONNUMBERCalculate the coordination numbers of atoms so that you can then calculate functions of the distribution of This action is a shortcut. More details SPECIESthe list of atoms for which the symmetry function is being calculated and the atoms that can be in the environments=1-100 SWITCHthe switching function that it used in the construction of the contact matrix. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.1}
# PLUMED interprets the command:
# c1: COORDINATIONNUMBER SPECIES=1-100 SWITCH={RATIONAL R_0=0.1}
# as follows (Click the red comment above to revert to the short version of the input):
c1_grpThe GROUP action with label c1_grp calculates the following quantities:
 Quantity   
 Type   
 Description  
c1_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=1-100
c1_matThe CONTACT_MATRIX action with label c1_mat calculates the following quantities:
 Quantity   
 Type   
 Description  
c1_mat
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=1-100 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 R_0=0.1}
c1_onesThe CONSTANT action with label c1_ones calculates the following quantities:
 Quantity   
 Type   
 Description  
c1_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=100
c1The MATRIX_VECTOR_PRODUCT action with label c1 calculates the following quantities:
 Quantity   
 Type   
 Description  
c1
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=c1_mat,c1_ones
c1_caverageThe MEAN action with label c1_caverage calculates the following quantities:
 Quantity   
 Type   
 Description  
c1_caverage
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=c1 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input --- DUMPMULTICOLVARDump atom positions and a vector of values to a file. More details DATAthe vector you wish to transform=c1 FILEthe file that you would like to output the data to=coords.xyz

Syntax

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