Re: Re: Parameters for NH3, NH4+, and CO2

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

 
Richard L. Wood, Ph. D.
University of Minnesota
Dept. of Medicinal Chemistry,
College of Pharmacy
717 Delaware St. SE
Minneapolis, MN 55419-2959
rwoodphd_at_yahoo.com

----- 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?

Thanks,

-- 
Ilya Chorny Ph.D.
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