Re: [AMBER] sugar derivatives parametrization

From: David Case <>
Date: Thu, 18 Oct 2018 18:09:42 +0000

On Wed, Oct 17, 2018, Bisignano, Paola wrote:
> I would like to simulate several galactose derivatives bound to a
> protein. I would like to procede with a QM parametrization of the entire
> molecule, by using gaussian to optimize the geometry and calculate the
> ESP and then use the AMBER tools to fit resp charges and generate the
> parameter sets for simulating with the AMBER ff.

First step would be to make sure you are comfortable with how galacaose
itself (and related molecules) are handled with GLYCAM.

And yes: sending email to the glycam mailing list will probably get
better and quicker answers. It's likely to be Lachele that answers this
sort of question anyway.

...good luck....dac

AMBER mailing list
Received on Thu Oct 18 2018 - 11:30:02 PDT
Custom Search