Dear all, I want to calculate the force on each protein atom induced by the SPC solvent. Therefore I use the mdrun -rerun option and add to the .mdp file the line energygrps = Protein SOL If I compare afterwards the total force and the force of the solvent written to the trr file I get for the second one absolute values which are up to two times bigger when the total forces (including all the protein protein forces). I do not think that cancellations of inter and intra molecular forces should have such a big impact. Without the energygrps the rerun gives the same values as the original run. So I am not sure if it is enough to just add the above line to the .mdp file before doing the restart.
Any help is welcomed Thanks Basti -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
