[gmx-users] Forces

[Nguyen Hoang Phuong]

Dear All,

In the mdp options file, the nstfout is switched on and the total force
acting on each atom is written out in the trajectory file. I would like to
separate this total force into the internal forces (between the atoms of
the solute) and the external forces (between the atoms of the solute and
the atoms of solvent). Is there any option in GROMACS or will I have to
change something in the force subroutine? Thanks.

Regards,

Phuong