[gmx-users] force evaluation

Silvia Crivelli SNCrivelli at ucdavis.edu
Mon Jan 5 21:59:06 CET 2009


I need to calculate the forces (derivatives) for every atom in a protein
as this is being locally minimized using mdrun.

When I run mdrun I can get the maximum force F-max and the atom on  
which this
force is evaluated printed in the log file (for example,
"F-max             =  2.20323e+03 on atom 2641 ".)

I need to be able to compute the force value on every atom of the  
How can I do this with Gromacs?

I set the parameter nstfout = 10 in my .mdp file but this doesn't seem  
to make a difference.

I'll really appreciate your help.


More information about the gromacs.org_gmx-users mailing list