[gmx-users] About Running production simualtion in GPU
jalemkul at vt.edu
Sun Aug 11 20:10:29 CEST 2013
On 8/11/13 8:50 AM, vidhya sankar wrote:
> Thank you Justin for your pervious reply
> As you mailed me When using PME, the rcoulomb is little bit fiexible and Validationof Modification is necessary . But How to Validate Such Modification ? i request you Humbly to give Little bit claear idea . Also What is the Procedure to Do Validation.?
At minimum, you would probably have to validate that the solvation free energies
and liquid densities are unaffected, essentially reproducing the original force
field parametrization paper with the new cutoffs. The approach will be
different for other force fields.
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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