Re: [AMBER] Modification of gaff

From: David A Case <>
Date: Wed, 13 Nov 2019 07:42:21 -0500

On Wed, Nov 13, 2019, 조준범 wrote:
>I want to modify gaff but I have some problem with dihedral coefficients.
>My reference uses several barrier coefficients for each dihedral type, then
>how can I match it with the format of gaff?

This looks exactly like the torsions that Amber (and gaff) already use.
Make a plot of the function you want, then experiment with how to input
that into gaff, making sure the output is what you want.

The file formats are discussed here:
Look especially at the "inputs for dihedral parameters", and at the "PN"
parameter there.

...good luck...dac

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Received on Wed Nov 13 2019 - 05:00:02 PST
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