TEMPLATE

This is part of the colvar module

This file provides a template for if you want to introduce a new CV.

Examples

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

# This should be a sample input.
t: TEMPLATE 
ATOMS
the keyword with which you specify what atoms to use should be added like this. 
=1,2 The TEMPLATE action with label t calculates a single scalar value
PRINT 
ARG
the input for this action is the scalar output from one or more other actions. 
=t 
STRIDE
compulsory keyword ( default=1 )
the frequency with which the quantities of interest should be output 
=100 
FILE
the name of the file on which to output these quantities 
=COLVAR The PRINT action with label 

(see also PRINT)

Glossary of keywords and components

The atoms involved can be specified using

ATOMS

the keyword with which you specify what atoms to use should be added like this. For more information on how to specify lists of atoms see Groups and Virtual Atoms

Compulsory keywords

TEMPLATE_COMPULSORY

all compulsory keywords should be added like this with a description here

Options

NUMERICAL_DERIVATIVES	( default=off ) calculate the derivatives for these quantities numerically
NOPBC	( default=off ) ignore the periodic boundary conditions when calculating distances
TEMPLATE_DEFAULT_OFF_FLAG	( default=off ) flags that are by default not performed should be specified like this
TEMPLATE_DEFAULT_ON_FLAG	( default=on ) flags that are by default performed should be specified like this
TEMPLATE_OPTIONAL	all optional keywords that have input should be added like a description here