AMBER Archive (2001)

Subject: AMBER parameter for HCOO(-) and NCHCHNHC

From: Yinghong Sheng (yhsheng_at_euch4e.chem.emory.edu)
Date: Tue Feb 06 2001 - 17:18:00 CST

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
terms?
Looking forward to hearing from you. Thanks very much!

Yinghong 

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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
E-mail: yhsheng_at_euch4e.chem.emory.edu

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