On 10/10/13 9:54 AM, Steven Neumann wrote:
Thank you. I do not have any explicit solvent in my system. I included the
solvent in nonbonded parameters so not even implicit.
Well, presumably you have other things in the system, otherwise you're
simulating an inert tube of non-interacting atoms, which I doubt is useful for
anything. Basically what I'm trying to say is freezegrps is listed as a
non-equilibrium option for a reason - it does not correspond to physical reality
and can seriously perturb your system in bad ways. It's really only useful for
equilibrating problematic systems, and nothing else IMHO.
-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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