[gmx-users] g_energy -fee -f2

[Xavier Periole]

You ractually have to run two simulations. One would be the reference state
(A)
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.

XAvier


----- 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
perturbed
> energies for FEP calculation?
>
> Ilya
>
>
>
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