[gmx-users] the principle of pulling
jalemkul at vt.edu
Tue Jul 9 22:45:51 CEST 2013
On 7/9/13 8:09 AM, wanghua wrote:
> Dear, i am doing some simulation about pulling alkane into my micelle in
> umbrella sampling. i want to ask somethin about the output result in the
> pullf.xvg file. In the file, there are two lines data, one is time and the
> other is force. I want to know how the force come? or is there any formula
> about calculating the force? And, I do not understant the principle about
> the pulling in GMX after I learing the manual. Is there any literature or
> book about the pulling. Thanks in advance!
Google "steered molecular dynamics" and you'll get a ton.
Justin A. Lemkul, Ph.D.
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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