Re: AMBER: Do we have to optimize the structure in order to do MEP Calculations?

From: David A. Case <case.scripps.edu>
Date: Tue, 20 Apr 2004 14:50:42 -0700

On Tue, Apr 20, 2004, Ilyas Yildirim wrote:
> Here is the content of the pdb file I am using:
>
> ATOM 1 C1 UNK 0 1 -7.625 2.311 2.861 1.00 0.00
> ATOM 2 C2 UNK 0 1 -6.591 3.639 1.072 1.00 0.00
> ATOM 3 C3 UNK 0 1 -7.828 0.195 3.843 1.00 0.00

OK, there is a bug in antechamber, in that is fails to recognize correctly
the chainID (column 22). As a workaround, replace the "0" after UNK above
with a space, and re-run. I will post a bugfix later today.

Thanks for reporting this.

....regards...dac 

-- 
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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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Received on Tue Apr 20 2004 - 23:53:00 PDT
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