[gmx-users] Learning MD

sonali dhindwal sonali11dhindwal at yahoo.co.in
Tue May 11 06:17:47 CEST 2010

Thanks a lot for your replies. I will start reading this and learning MD.
I really want to say that this forum is an excellent source of help. 
Thanks for all your help.

Sonali Dhindwal

--- On Mon, 10/5/10, Justin A. Lemkul <jalemkul at vt.edu> wrote:

From: Justin A. Lemkul <jalemkul at vt.edu>
Subject: Re: [gmx-users] Learning MD
To: "Discussion list for GROMACS users" <gmx-users at gromacs.org>
Date: Monday, 10 May, 2010, 10:43 PM

sonali dhindwal wrote:
> Hello All,
> I am new at MD, and i have started doing it few months ago only. I tried to run some simulations but taking all the parameters using some tutorials given online and have not got very good results.
> Can someone please help in suggesting what is the best way to learn MD using Gromacs in terms of manuals and literature, what should be referred to do a start ?
> I am sorry in advance if this query irritates someone, but any kind of help will be highly appreciable.

The Gromacs manual is a fantastic resource, particularly the introductory chapters.

Beyond that, have you tried Google?  There are a number of great introductory-type pages that discuss some of the more basic aspects of MD.  You might also find some help here:


I can attest to several of the books listed there (Allen & Tildesley, Leach, and Schlick) being particularly useful.  Beyond that, hopefully a supervisor or colleagues will have some expertise and can recommend the requisite reading material.


> Regards
> --
> Sonali Dhindwal

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

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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