AMBER Archive (2003)

Subject: Re: AMBER: RESP charges

From: Youyi Peng (pengyo_at_UMDNJ.EDU)
Date: Wed Dec 10 2003 - 16:48:05 CST

IN the origonal mol2 file every atom has different name. But after mol2 file
was converted to g98 input gcrt file with antechamber, the same atom has the
same name. And so does every atom in the g98 output log file. I need to point
out here is that my system is not a single molecule but a hexacoordination
system including four molecules and a metal ion. Does antechamber apply to
this situation?
Thanks.

Youyi

"David A. Case" wrote:

> 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
>
> --
>
> ==================================================================
> David A. Case | e-mail: case_at_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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