[gmx-users] free energy calculation

Maik Goette mgoette at mpi-bpc.mpg.de
Wed Apr 23 09:29:41 CEST 2008

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


Maik Goette, Dipl. Biol.
Max Planck Institute for Biophysical Chemistry
Theoretical & computational biophysics department
Am Fassberg 11
37077 Goettingen
Tel.  : ++49 551 201 2310
Fax   : ++49 551 201 2302
Email : mgoette[at]mpi-bpc.mpg.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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