[gmx-users] Force calculation rather than energy?

David spoel at xray.bmc.uu.se
Wed Sep 29 22:22:45 CEST 2004

On Wed, 2004-09-29 at 22:15, Sekwan Oh wrote:
> Hi gmx-users,
> I am wondering if there is a force calculation tool for interatomic, intra-
> or inter-molecules.
> g_energy is very helpful, but it cannot calculate the forces.

g_energy can only print what is stored by mdrun.

mdrun can save the forces per atom if you specify nstfout > 0 in your
mdp file.

Could you be more specific on what you want?

You can e.g. compute a PMF using the pull code.
> Thank you.
> Sekwan
> _______________________________________________
> gmx-users mailing list
> gmx-users at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-users
> Please don't post (un)subscribe requests to the list. Use the 
> www interface or send it to gmx-users-request at gromacs.org.
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

More information about the gromacs.org_gmx-users mailing list