[gmx-users] emstep unit

Justin Lemkul jalemkul at vt.edu
Sat Sep 21 22:09:52 CEST 2013

On 9/21/13 2:47 PM, Atila Petrosian wrote:
> Dear Justin
> Thanks for your reply.
> Ok. You are right. There is no "time" during EM.
> For example, if I use nstep = 10,000 and emstep = 0.01,
> what means of Step size in this case, exactly?
> Please give me more explanation.

A quick Google search turns up useful information, and Wikipedia has a decent 
article.  Beyond that, it's a topic covered by just about every molecular 
modeling textbook out there.



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

jalemkul at outerbanks.umaryland.edu | (410) 706-7441


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