[gmx-users] Electrostatic Force Monitoring

[Mark Abraham]

Justin M. Shorb wrote:
> Greetings!
> 
> I am looking to extract the electrostatic force (non-LJ forces) from an 
> energy monitoring group. Unfortunately, trying to dig into Gromacs 
> source without a map is proving to be quite difficult. Can anyone point 
> me in the direction of the subroutines that handle:
> 
> - output of the forces
> - calculation of the forces
> - energy monitoring groups (to monitor the electrostatic force on a 
> specific group)

Relevant functions include force and do_force in (I think) 
src/mdlib/mdrun.c, but grep is your friend here. IIRC the forces get 
calculated in a group-based way, so the third point might solve itself.

Mark