[gmx-users] the principle of pulling

Justin Lemkul 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

Hooke's law.

> 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.
Postdoctoral Associate

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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