[gmx-users] NMR restrained MD

Justin Lemkul jalemkul at vt.edu
Tue Sep 10 00:16:30 CEST 2013

On 9/9/13 6:11 PM, Rama Krishna Koppisetti wrote:
> Hi Justin,
> I included 1 DMPC molecule parameters in the file should I need to include
> 128 molecules parameters in the file .rtp.

No.  Residue definitions are used any time they are encountered in the 
coordinate file.  There is no need for such redundancy at the force field level.



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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