AMBER Archive (2004)

Subject: Re: AMBER: AMBER7 : update gaff and parm99 force field

From: David A. Case (
Date: Mon Sep 13 2004 - 14:59:12 CDT

On Mon, Sep 13, 2004, Guillaume Bollot wrote:

> I use AMBER7 and I have a big problem with a biphenyl ether and I don't
> have the following parameters : CA-OS, CA-CA-OS and CA-OS-CT. Moreover, I
> saw the parameters (x-cp-cp-x) in gaff.dat in AMBER8 but I don't how to
> use this parameter or to up date my force fields? Up date my force field
> will resolve all my problem but how to do?

For molecules like biphenyl ether you should consider using antechamber to
assign gaff atom types and parameters. You could use these directly, or
use them as starting points for you own force field parameterization. So
this involves more than just trying to manually copy parameters from gaff.dat
into your molecule.

...good luck...dac

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