Re: [AMBER] Fwd: Amber parameters for Boron atom

From: David Case <>
Date: Sun, 20 Jan 2019 01:47:46 +0000

On Sat, Jan 19, 2019, Vincenzo Maria D'Amore wrote:

>I have already done QM calculation on ligand with Gaussian, obtaining
>bond length and angle values. I have some problem to determine the
>harmony force constant…
>Do you suggest to manually insert these parameters in GAFF.dat
>file? Should I call my atom "b. B. Boron”?

It would be better to create a frcmod file, which looks like file like
gaff.dat, but makes it easier to identify and track what changes have
been made.


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Received on Sat Jan 19 2019 - 18:00:03 PST
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