On 11/3/13 6:20 AM, kiana moghaddam wrote:
Dear Justin
Further to your previous email, I want to calculate free energy for DNA-ligand
interaction. According to your answer, for more sensitive calculations like free
energy simulations and normal modes, emtolshould be lower than 1. As
I understand, you mean that for these systems emtol should be 0 or negative. Is
it really true?
No. You are not likely to ever achieve zero force, and a negative value is
impossible.
-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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