AMBER Archive (2003)

Subject: Re: AMBER: RESP charges

From: David A. Case (case_at_scripps.edu)
Date: Wed Dec 10 2003 - 12:28:00 CST

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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