[gmx-users] non-equilibrium MD simulations

[Justin A. Lemkul]

oguz gurbulak wrote:
> 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 ?

I would suggest starting with the manual, section 7.3.25 "Electric Fields."

-Justin

>  
> 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:
> 
>     http://lists.gromacs.org/pipermail/gmx-users/2010-February/048498.html
> 
>     -Justin
> 
>      > Thank in advance .
>      >   
>      >
> 
>     -- ========================================
> 
>     Justin A. Lemkul
>     Ph.D. Candidate
>     ICTAS Doctoral Scholar
>     MILES-IGERT Trainee
>     Department of Biochemistry
>     Virginia Tech
>     Blacksburg, VA
>     jalemkul[at]vt.edu | (540) 231-9080
>     http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
> 
>     ========================================
>     -- gmx-users mailing list    gmx-users at gromacs.org
>     <http://us.mc363.mail.yahoo.com/mc/compose?to=gmx-users@gromacs.org>
>     http://lists.gromacs.org/mailman/listinfo/gmx-users
>     Please search the archive at http://www.gromacs.org/search before
>     posting!
>     Please don't post (un)subscribe requests to the list. Use the www
>     interface or send it to gmx-users-request at gromacs.org
>     <http://us.mc363.mail.yahoo.com/mc/compose?to=gmx-users-request@gromacs.org>.
>     Can't post? Read http://www.gromacs.org/mailing_lists/users.php
> 
> 

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

Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

========================================