Re: Antechamber

From: Shweta Sikri <>
Date: Wed, 25 Jun 2003 15:26:31 -0400

Thanks for prompt response. Actually, I tried a small database set, but it
just assigned charges to first molecule in the database. For your knowledge
I''m using the antechanber command like this:
antechamber -i input -fi format -o output -fo mol2 -c gas
I tried with "mdl" and "mol2" input file formats, but didn't work.
For database am I need to use any other command or need to use any script file?
Also I was just wondering that what "-cf " stands for in antechamber command?

At 10:31 AM 6/25/2003 -0700, you wrote:
>On Wed, Jun 25, 2003, Shweta Sikri wrote:
> > I'm using Antechamber for assigning charges to organic molecules. I was
> > just wondering that if it can assign charges for small molecule database
> > like CSD etc.
>If you limit the selection to organic molecules, it should work. Over
>large databases, you will find that a small percentage will not get good
>bond types. For these, am1-bcc charges will fail, but you should still
>be able to generate RESP charges.
>..good luck...dac
>David A. Case | e-mail:
>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 |
Received on Wed Jun 25 2003 - 20:53:01 PDT
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