[gmx-users] Implement a modified pull module to mdrun

Li, Hualin Hualin.Li at uth.tmc.edu
Mon Aug 12 20:13:21 CEST 2013

Hi Justin,

   Thanks a lot. I found them. Other than changing the source code, is it possible to write a script-like code to run with mdrun in order to apply this wall potential please?

--H L
From: gmx-users-bounces at gromacs.org [gmx-users-bounces at gromacs.org] On Behalf Of Justin Lemkul [jalemkul at vt.edu]
Sent: Monday, August 12, 2013 12:55 PM
To: Discussion list for GROMACS users
Subject: Re: [gmx-users] Implement a modified pull module to mdrun

On 8/12/13 1:29 PM, Li, Hualin wrote:
> Hi Justin,
>      Thank you for your reply. I also suspect that they may use like " change pull source code -->recomplie GROMACS -->run modified mdrun ". Do you know where the source code of the pull code is located please?

It's in src/mdlib - pull.c and pullutil.c should have everything, if memory serves.



Justin A. Lemkul, Ph.D.
Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441

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