AMBER Archive (2003)

Subject: Re: AMBER: RESP charges

From: Junmei Wang (JWang_at_encysive.com)
Date: Wed Dec 10 2003 - 12:38:15 CST

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_at_tbc.com
Homepage: http://sigyn.compchem.ucsf.edu/members/jmwang/index.html
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             "David A. Case"
             <case_at_scripps.edu
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                                       Re: AMBER: RESP charges
             12/10/2003 12:28
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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 

--

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David A. Case                     |  e-mail:      case_at_scripps.edu
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