[gmx-users] Complete list of all interaction energies

jgoetze at uni-potsdam.de jgoetze at uni-potsdam.de
Wed Nov 19 12:21:05 CET 2008

Hello everyone,

I would like to know if there is a tool for grabbing all individual  
interactions of a system (analogous to the tinker tool "analyze"). I  
skimmed through the available tools, however, I was unable to find one  
which performs that function.

Technically, it should be enough to have the .gro ad the .top file as input?

The output should look somewhat like this:

Interaction type (bonds, angles, dihedrals, coulomb, vdW... whatever),  
participating atoms (2, 3 or 4), potential energy contribution

Is there any way to obtain this information? Did I just miss the  
appropriate gromacs tool?

The aim is to use that information for implementation of a QM/MM scheme.

Thanks for your help,
Jan Götze

More information about the gromacs.org_gmx-users mailing list