[gmx-users] Re: how to do force analysis using trajectory file?

[Pim Schravendijk]

> 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
http://www.mpip-mainz.mpg.de/~schraven/