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

From: Ilyas Yildirim <yildirim.pas.rochester.edu>
Date: Tue, 20 Apr 2004 19:42:34 -0400 (EDT)

Dear Mr. Case,

antechamber converted the .pdb file to a .mol2 file correctly. I did not
start on the MEP calculations yet, but I am sure it will work fine. Thanks
for your help.

Best, 

-- 
  Ilyas Yildirim
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On Tue, 20 Apr 2004, David A. Case wrote:
> 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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Received on Wed Apr 21 2004 - 01:53:00 PDT
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