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

Justin Lemkul jalemkul at vt.edu
Mon Aug 12 20:21:55 CEST 2013

On 8/12/13 2:13 PM, Li, Hualin wrote:
> 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?

Doubtful.  Again, I would try to get in contact with the authors of whatever 
study you read and see what they did.  They will probably even give you their 
code so you don't have to do any new modifications.



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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