IIRC, you do not need to redo the whole run. You can specify the new
energygrps in the mdp file and use mdrun -rerun to re-process the results
you already have. Check the manual for the exact syntax.
Hope this helps
Victor
2015-07-02 23:50 GMT-05:00 Dr. Seema Mishra seema_...@yahoo.com:
Dear Seema,
You do not need to run the simulation anew, you can make use of mdrun -rerun,
which uses an existing trajectory but a new tpr file, with new energy groups
for instance.
That said, it is often impossible to decompose the energy exactly into separate
contributions from, say,
Hello Gromacs users,
I have run several 50 ns production runs using Gromacs. Can anyone tell me how
to calculate interaction energy of indvidual protein residues with ligand? I
had set energygrps as Protein LIG (LIG for ligand). I have gone through the
archives, but these do not tell much and
