AMBER Archive (2006)

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

From: FyD (fyd_at_u-picardie.fr)
Date: Thu Dec 21 2006 - 04:23:09 CST

Quoting saurabh agrawal <imsam100_at_yahoo.co.in>:

> 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.
http://www.u-picardie.fr/labo/lbpd/REDDB/up/W-46/script1.ff

regards, Francois

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