Re: AMBER: RESP charges

From: David A. Case <case.scripps.edu>
Date: Wed, 10 Dec 2003 10:28:00 -0800

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.scripps.edu
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Received on Wed Jan 14 2004 - 15:53:07 PST
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