So, obviously, no one knows how to do that by g_lie. Most people here
compute free energies by TI.
Do some background reading and find out yourself how it works. Posting
mails twice or more won't help you
regards
Maik Goette, Dipl. Biol.
Max Planck Institute for Biophysical Chemistry
Theoretical & computational biophysics department
Am Fassberg 11
37077 Goettingen
Germany
Tel. : ++49 551 201 2310
Fax : ++49 551 201 2302
Email : mgoette[at]mpi-bpc.mpg.de
mgoette2[at]gwdg.de
WWW : http://www.mpibpc.gwdg.de/groups/grubmueller/
shuai lu wrote:
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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