Fabian Casteblanco wrote:
Hello everyone,
Is it possible to see the energy (LJ, Cou) for simply the solute
interacting with the solvent?
Short-range nonbonded interactions can be decomposed using proper energygrps in
the .mdp file.
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?
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
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
--
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
