[gmx-users] Re: how to do force analysis using trajectory file?
schraven at mpip-mainz.mpg.de
Tue Jul 13 12:00:22 CEST 2004
euhm, ok so it doesn't seem to appear in any of the ascii trajectory
formats. I guess there are several gromacs binary format reading
algorithms in the gromacs code, or you could just output it to ascii with
gmxdump and then read that...
Don't know if this problem has already been answered, but the gromacs
site seems to be down at the moment so I can't check..
Pim Schravendijk - PhD Student
Max Planck Institute for Polymer Research
On Tue, 13 Jul 2004, Pim Schravendijk wrote:
> > From: Rui Qiao <gromacs2004 at yahoo.com>
> > Subject: [gmx-users] how to do force analysis using trajectory file?
> > 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?
> > Thanks a lot.
> > sincerely,
> > Rui
> Just enter a value for nstfout and it will output the forces to the .trj
> file during the run. You can trjconv it to .gro afterwards to get it as
> ascii and run your analysis on it.
> Greetings, Pim
> Pim Schravendijk - PhD Student
> Max Planck Institute for Polymer Research
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