ygmu at theochem.uni-frankfurt.de
Fri Jul 26 10:31:46 CEST 2002
Could one do this way, if not resort to the source codes.
Like David said,
>use trjconv to select only the solute out of your trajectory and rerun
>that, then you subtract those force from the total forces on the solute
>atoms (from the original trajectory) and you have your result.
if you want to know force separately, like Phuong said,
>bond stretch, torsion angles, bond angles, LJ force, Coulomb force between
>atoms of the solute and the external force: between atoms of the solute
>and the solvent.
to create 4 different topology files, each only contains seperately
potential energy ,like bond stretch,torsion angles, et.al.
then use -rerun flag, we can get forces seperately .
>It is a bit tedious, but should work fine.
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