[gmx-users] how to do force analysis using trajectory file?
David van der Spoel
spoel at xray.bmc.uu.se
Tue Jul 13 09:11:33 CEST 2004
On Mon, 2004-07-12 at 23:19, Rui Qiao wrote:
> Dear Gromacs users:
> I am interested in analyzing the force acting on
> some atoms in my system. I have already got the
> trajectory of the system. Is there a tool in Gromacs
> that read in the trajectory and compute the force
> acting on each atoms?
If you have saved the forces then g_traj could do it maybe, or otherwise
it could easily be adapted to do it. Otherwise you have to rerun the
> Thanks a lot.
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David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: +46 18 471 4205 fax: +46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://xray.bmc.uu.se/~spoel
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