[gmx-users] updated perl script for calculating forces

Emily Walton ewalton at MIT.EDU
Sat Mar 10 00:35:07 CET 2007

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.

-Emily Walton

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