Many people are using mcpb.py 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) <
Sam.Walsworth.hud.ac.uk> 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
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Received on Tue Oct 26 2021 - 19:00:03 PDT
