On 11/4/13 3:29 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, emtol should be lower than 1. As I
understand, you mean that for these systems emtol should be 0 or negative. Is
it really true?
I answered this yesterday:
http://lists.gromacs.org/pipermail/gmx-users/2013-November/085136.html
-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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