Also make sure that your molecule is a real single residue, in another
word, no fragment is totally separated from the others.
Best
Junmei
===============================================================
Dr. Junmei Wang
Chemistry & Biophysics
Encysive Pharmaceuticals
7000 Fannin, Houston TX 77030
Tel: 713-5786649
Email: jwang.tbc.com
Homepage: Http://sigyn.compchem.ucsf.edu/members/jmwang/index.html
===============================================================
"David A. Case"
<case.scripps.edu
> To
Sent by: amber.scripps.edu
owner-amber.scrip cc
ps.edu
Subject
Re: AMBER: RESP charges
12/10/2003 12:28
PM
Please respond to
amber.scripps.edu
On Wed, Dec 10, 2003, Youyi Peng wrote:
> resp.prepi file goes here:
>
> 18 H7 h1 E 17 16 13 1.090 108.895 -137.317 0.035
> 19 H8 h1 E 17 16 13 1.089 108.946 102.607 0.035
> 20 H9 h1 E 17 16 13 1.090 108.869 -17.363 0.035
> 21 X 1 0 1 4.337 nan 496.982 0.000
> 22 X 1 0 1 4.337 nan 496.982 0.000
Are all of your atom names unique? Note that antechamber requires that
everything be in a single residue, and that no duplicate atom names appear.
...hope this helps...dac
--
==================================================================
David A. Case | e-mail: case.scripps.edu
Dept. of Molecular Biology, TPC15 | fax: +1-858-784-8896
The Scripps Research Institute | phone: +1-858-784-9768
10550 N. Torrey Pines Rd. | home page:
La Jolla CA 92037 USA | http://www.scripps.edu/case
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