[gmx-users] Forces

Yuguang Mu ygmu at theochem.uni-frankfurt.de
Fri Jul 26 10:31:46 CEST 2002

Hi all,
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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