Re: AMBER: Amber Input file from "qout", "resp.dat"

From: FyD <>
Date: Thu, 21 Dec 2006 11:23:09 +0100

Quoting saurabh agrawal <>:

> I have calculated the resp charges through Gamess
> software. I want to give these charges as input for
> Amber calculations. Means How to prepare Amber Input
> file from "qout", "resp.dat", etc.

R.E.D. generates the Tripos mol2 file. You can load this file in LEaP
to generate an AMBER OFF FF library and/or prmtop/prmcrd files using
LEaP script.

See an example of LEaP script in R.E.DD.B. project W-46 for instance.

regards, Francois

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Received on Sun Dec 24 2006 - 06:07:22 PST
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