Hi all,
I calculated the RESP charges for a Mg coordination system, in which ASN,
ASP and ATP are replaced with NH2COCH3, OOCCH3 and CH3OPO2-O-PO2-O-PO3 in
order to reduce the atom number for quantum mechanic calculation. After I
got the RESP charges for the truncated amino acid residues, I want to
redistrubute the RESP charges over the entire residues to run AMBER energy
calculation for the whole protein. I couldn't find any clues how to do the
RESP charge redistrubution. Any suggestions are highly appreciated.
Youyi Peng
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Received on Wed Jan 14 2004 - 15:53:11 PST
