Thanks. So before I run the simulation, I must use energygrps (for example: energygrps: Protein SOL) in my md.mdp file so that it knows to write down specific interactions between the two groups. Will then it simply appear when I later run g_energy?
-Fabian --------------------------------------------------------------------------------------------------------------------------------------------------------- Short-range nonbonded interactions can be decomposed using proper energygrps in the .mdp file. Perhaps, but g_enemat also requires that energygrps are specified when running the simulation. Otherwise, the applicable terms in the .edr file are not decomposed. -Justin On Thu, Feb 23, 2012 at 1:56 PM, Fabian Casteblanco <[email protected]> wrote: > Hello everyone, > > Is it possible to see the energy (LJ, Cou) for simply the solute > interacting with the solvent? > > For example, g_energy will calculate all the energies for the entire > system interactions which include solvent-solvent interactions. I > would simply like the solute-solvent interactions or possibly simply > the solvent-solvent interaction energies. I see g_enemat as a > possible function to use. Is this the best way? > > Thanks. > > -- > Best regards, > > Fabian F. Casteblanco > Rutgers University -- > Chemical Engineering -- Best regards, Fabian F. Casteblanco Rutgers University -- Chemical Engineering -- gmx-users mailing list [email protected] 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 [email protected]. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
