[gmx-users] updated perl script for calculating forces

Mark Abraham Mark.Abraham at anu.edu.au
Sat Mar 10 03:43:23 CET 2007

Emily Walton wrote:
> Hi everyone,
> Over the past year or so, I've been offering a perl script for 
> calculating forces from *.pdo files. The previous version only worked 
> with a single pull group with 3 active pull dimesions (pulldim = Y Y Y 
> in .ppa file).
> Also- IMPORTANT - the previous version did NOT report force in 
> piconewtons, although that's the way it was labeled. The forces were 
> still in gromacs units.
> I've updated the script in two ways:
> (1) It really reports forces in pN
> (2) it can now handle any number of pull groups and any number of active 
> pull dimensions (although, I believe the number of active dimensions 
> should be the same for all groups)
> So, like before, please email me if you'd like the updated version.

Have you considered uploading this script to the contributions section 
on the gromacs web page? It's likely to be easier to find and available 
more readily to people if you do...


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