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
--
==================================================
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
jalem...@outerbanks.umaryland.edu | (410) 706-7441
==================================================
--
gmx-users mailing list gmx-users@gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
* Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
* Please don't post (un)subscribe requests to the list. Use the
www interface or send it to gmx-users-requ...@gromacs.org.
* Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
