On Sat, Mar 27, 2010, SimonKao wrote:
> First I separate HEM from 2dn1.pdb, as a new pdb file.
> I already checked some mails in the archives, and I noticed that
> antechamber does not deal with metal ions.
Right; you could start with the (rather old) parameter files in the
contributed parameters database:
http://www.pharmacy.manchester.ac.uk/bryce/amber
and use more recent literature to bring it up to date. I keep hoping
someone who has done this will contribute the results back to Richard's
database.
...good luck...dac
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Received on Sat Mar 27 2010 - 12:00:02 PDT
