[gmx-users] g_energy -fee -f2

Xavier Periole periole at inka.mssm.edu
Thu Sep 18 18:32:01 CEST 2003

You ractually have to run two simulations. One would be the reference state
and the other is the perturbated state (B). g_energy calculate the free
energy difference
between the two states A and B. G_energy does not generate the perturbation.


----- Original Message -----
From: "Ilya Chorny" <ichorny at maxwell.compbio.ucsf.edu>
To: <gmx-users at gromacs.org>
Sent: Thursday, September 18, 2003 12:17 PM
Subject: [gmx-users] g_energy -fee -f2

> How does one generate a second energy file for the -f2 option with
> energies for FEP calculation?
> Ilya
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