[gmx-users] free energy calculation

shuai lu luai.cpu at gmail.com
Mon Apr 21 16:15:18 CEST 2008

Hi everyone,

I want to calculate free energy between protein and ligand  by "g_lie"
command. So the average Coulomb interaction and average Lennard-Jones
interaction of ligand-solvent are need. But I do not know if average Coulomb
interaction is the result of "Coul-SR" plus "Coul-14", which are calculated
by "g_energy" command, and also if Lennard-Jones interaction is the result
of "LJ-SR" plus "LJ-LR" plus "LJ-14". Hence I hope anyone who know about
them may help me kindly.

Thank you!
Lu Shuai
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