On Fri, Mar 14, 2014, Sushi Shilpa wrote:
> Now, I am trying
> to create a force field for an Arsenic ion (3+) covalently linked with
> sulphur atoms of cysteine residues.
See the MCPB (metal center parameter builder) section of the Amber manual.
You could also look at the many papers that describe creating a force field
for zinc in similar environments, and make modifications to those.
> ended up with an error like couldnot create MOPAC.
Aside: sounds like you have a *very* old version AmberTools. Antechamber still
doesn't handle metals, but in general, I'd recommend an update.
...dac
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Received on Fri Mar 14 2014 - 06:30:02 PDT
