AMBER parameter for HCOO(-) and NCHCHNHC

From: Yinghong Sheng <>
Date: Tue 6 Feb 2001 18:18:00 -0500

Dear Sir and/or Madam,

I am now treating a system including GLU and HIE residues, in the
model we are using we cut the chain and only use HCOO(-) and NCHCHNHC
(histidine 5-membered ring) to mimic GLU and HIE, however, while I
have trouble to assign atom type and charges on the H atoms in this
two residues, for instance, I could not find bond parameters for H-C,
H-CC, and angle parameters for H-C-O2, H-CC-CW or H-CC-NB, would you
tell me where I can find those parameters or how to generate those
parameter for H? May I use ab initio calculations to obtain those
Looking forward to hearing from you. Thanks very much!


Dr. Yinghong Sheng
Cherry L. Emerson Center for Scientific Computation
and Department of Chemistry, Emory University,
Atwood Hall, 1515 Pierce Drive,
Atlanta, Georgia 30322, USA
Tel:  (404)-727-2381 (O)
       (404)-292-0067 (H)
Fax:  (404)-727-7412
Received on Tue Feb 06 2001 - 15:18:00 PST
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