From: Chris Harrison (charris5_at_gmail.com)
Date: Mon Oct 31 2011 - 15:24:19 CDT
Yes. In NAMD the forceConstant is K and not K/2. In WHAM the
forceConstant supplied should be K and not K/2.
-- Chris Harrison, Ph.D. Theoretical and Computational Biophysics Group NIH Resource for Macromolecular Modeling and Bioinformatics Beckman Institute for Advanced Science and Technology University of Illinois, 405 N. Mathews Ave., Urbana, IL 61801 char_at_ks.uiuc.edu Voice: 773-570-0329 http://www.ks.uiuc.edu/~char Fax: 217-244-6078 Buddhadev Maiti <bmaiti_at_gsu.edu> writes: > Date: Sat, 29 Oct 2011 03:14:30 +0000 > From: Buddhadev Maiti <bmaiti_at_gsu.edu> > To: "namd-l_at_ks.uiuc.edu" <namd-l_at_ks.uiuc.edu> > Subject: namd-l: > > Dear Conultant, > > Thank your very much for your kind reply. Now it is clear for me that forceConstant reprents K and 1/2 term included into the potential. Could you please give me one more answer, in WHAM calculation using Alan Grossfield code, do I need to use same forceContant value from umbrella sampling, it will be great help for me. > > Have a nice weekend, > > Thanks again, > Maiti
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