[gmx-users] AFM pulling
s_hug at hotmail.com
Mon Aug 14 15:38:44 CEST 2006
Thanks, that's good to know!
From: "Susanna Hug" <s_hug at hotmail.com>
Reply-To: Discussion list for GROMACS users <gmx-users at gromacs.org>
To: gmx-users at gromacs.org
Subject: [gmx-users] AFM pulling
Date: Mon, 14 Aug 2006 13:23:28 +0200
I am trying to simulate the diffusion of mannitol through a lipid bilayer
with AFM pulling.
Does someone have a idea, how I can calculate the diffusion coefficent from
the potential of mean force?
I have some references, but for different methodes like umbrella sampling.
AFM pulling is identical to umbrella sampling.
(note that you should pull slow enough so the system is in equilibrium)
We should merge these two options into one option.
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