[gmx-users] non-equilibrium MD simulations

oguz gurbulak gurbulakoguz at yahoo.com
Wed Feb 3 10:56:40 CET 2010

Hi Justin,
I study on md simulations of hydrocarbons and I want to apply an electrical field in one direction in my md simulations. Is it possible to do this in Gromacs ? and generally what can be done to simulation system about non-equilibrium MD in Gromacs ? I didn't find any information about this issue. So I will be very happy if you provide me some information  
about non-equilibrium MD ?
Best regards

--- On Mon, 2/1/10, Justin A. Lemkul <jalemkul at vt.edu> wrote:

From: Justin A. Lemkul <jalemkul at vt.edu>
Subject: Re: [gmx-users] non-equilibrium MD simulations
To: "Discussion list for GROMACS users" <gmx-users at gromacs.org>
Date: Monday, February 1, 2010, 7:08 AM

oguz gurbulak wrote:
> Dear All,
>  I'm searching for a  non-equilibrium MD tutorial done with Gromacs. Could you please help me to find a NEMD tutorial ?

"Non-equilibrium" can encompass a variety of topics, so if you want specific advice, you'll have to be more specific.  And, as I just mentioned to someone else:



> Thank in advance .

-- ========================================

Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080

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