| This is part of the colvar module |
This file provides a template for if you want to introduce a new CV.
- 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
|
- Examples
# This should be a sample input.
t: TEMPLATE ATOMS=1,2
PRINT ARG=t STRIDE=100 FILE=COLVAR
(see also PRINT)
1.8.14