[gmx-users] force evaluation
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
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.
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