[gmx-users] Force calculation rather than energy?

[David]

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
> 
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-- 
David.
________________________________________________________________________
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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