[gmx-users] Coulomb LR
hassanal at purdue.edu
Tue Nov 9 03:22:35 CET 2004
Dear Gromacs Users,
I am simulating a tri-peptide in water with 2 energy groups namely protein
and solvent. I am trying to calculate the energy contributions of both the
proteins and water individually but was having trouble dealing with
Coulomb LR. I am using PME with a shifted van der waal and the g_energy()
function gives the total Coulomb LR but not the individual contributions.
Is there an option that will allow me to do this or is there any
workaround to this?
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