On Tue, Aug 16, 2011, madhumita das wrote:
>
> I want to generate prmtop and prmcrd files by using the xleap
> module of Amber for a modified cysteine residue having mercury atom attached
> to its sulphur(CysSHg+),how to add mercury in Amber? what are the initial
> files (including force field files) it needs to generate topology and co
> ordinate files?
Please see tutorial A1 (old), which does something very similar to what you
describe. Note that antechamber won't be of any help, since it doesn't deal
with metal atoms--you'll have to generate some parameters by hand, as
described in the tutorial.
...good luck....dac
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Received on Tue Aug 16 2011 - 13:00:04 PDT
