From: Richard Wood (rwoodphd_at_yahoo.com)
Date: Wed Nov 28 2007 - 22:58:30 CST
You could calculate charges, bond lengths and bond angles for these molecules and then create your own topologies and parameters.
Richard L. Wood, Ph. D.
University of Minnesota
Dept. of Medicinal Chemistry,
College of Pharmacy
717 Delaware St. SE
Minneapolis, MN 55419-2959
----- Original Message ----
From: Ilya Chorny <ichorny_at_gmail.com>
To: NAMD list <namd-l_at_ks.uiuc.edu>
Sent: Wednesday, November 28, 2007 9:31:09 PM
Subject: namd-l: Re: Parameters for NH3, NH4+, and CO2
Anyone know where I can find forcefield parameters for the above molecules. i.e. charges and atom types. I would steel them from the protein i..e LYS but I do not know the charges. Any ideas?
-- Ilya Chorny Ph.D. ____________________________________________________________________________________ Never miss a thing. Make Yahoo your home page. http://www.yahoo.com/r/hs
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