[gmx-users] Implement a modified pull module to mdrun
jalemkul at vt.edu
Mon Aug 12 19:02:15 CEST 2013
On 8/12/13 12:52 PM, Li, Hualin wrote:
> Hi all,
> I found one paper talking about they "implement a wall potential in the pull module of the mdrun program". Does anybody know how they do it please? Is it the similar method introduced in "User-specified potential functions" by using following in mdp:
> rilst = 1.0
> coulombtype =user
> rcoulomb = 1.0
> vdwtype = user
> rvdw = 1.0
I wouldn't think so. The tabulated nonbonded potentials and the pull code are
separate entities. If they say they modified the pull function, then that's
what the did. I would suggest contacting the corresponding author directly.
This is the kind of question that needs to be asked directly to the people who
did the work.
Justin A. Lemkul, Ph.D.
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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