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
--
==================================================
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
jalem...@outerbanks.umaryland.edu | (410) 706-7441
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