TEMPLATE

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

The atoms involved can be specified using

TEMPLATE_INPUT

the keyword with which you specify what atoms to use should be added like this

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

Examples