Re: [AMBER] Organometallic RESP charge derivation for use with AmberTools

From: Vaibhav Dixit <>
Date: Wed, 27 Oct 2021 07:04:16 +0530

Many people are using i.e. metal center bond parameter python tool
for parameterization of zn, cu and fe complexes. There's a tutorial on
Amber website that you can check.

On Wed, Oct 27, 2021, 00:28 Sam Walsworth (Researcher) <> wrote:

> Hi All
> I am curious what is the best way to generate organosilver RESP charges
> for use with AmberTools (before MD simulation with GROMACS)? I was
> considering doing this with NWChem (which I've used to create bond/angle
> parameters for my organosilver complexes) but I am aware of R.E.D. Server
> Development which may be a better option.
> Anyone got any experience with this?
> Sam
> University of Huddersfield inspiring global professionals.
> [
> ]
> This transmission is confidential and may be legally privileged. If you
> receive it in error, please notify us immediately by e-mail and remove it
> from your system. If the content of this e-mail does not relate to the
> business of the University of Huddersfield, then we do not endorse it and
> will accept no liability.
> _______________________________________________
> AMBER mailing list
AMBER mailing list
Received on Tue Oct 26 2021 - 19:00:03 PDT
Custom Search