Dear Madhumita Das,
> 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?
You could use R.E.D. Server Development at
http://q4md-forcefieldtools.org/REDS-Development/
R.E.D. Server Development handles (almost) all the elements of the
periodic table; we will release by the end of this month a new
algorithm in R.E.D. IV that should help users to automatically get a
correct minimum for a metallic complex.
However, when you prepare a P2N file always (i) check the total charge
and spin multiplicity of your complex (ii) provide a correct input
geometry for your complex with all the possible ligands.
regards, Francois
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Received on Sat Aug 20 2011 - 00:30:04 PDT
