[gmx-users] updated perl script for calculating forces
ewalton at MIT.EDU
Sat Mar 10 00:35:07 CET 2007
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.
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