Dear AmberUsers,
I am performing charge calculation for the metal center of a
metalloprotein. I have performed the gaussian charge calculation using the
steps explained in MCPB and i get reasonable values of Mulliken charges
from the gaussian log file. (attached 1fx7_ms2_large_mk.log). However, On
deriving the RESP charges using the standard protocol given in the tutorial
(respgenAdditions -> respgen -> espgen -> charge fitting), I get wierd
charges in the 1fx7_ms2_chg1.xml file (also attached). For eg: For CB i get
a charge value of ~ 3.2
I have also checked pdb file of the metal center and it all looks OK.
What could be the problem here ?
Thanks & Regards,
Kanika
P.S: I have attached all the required files. I would be glad to answer more
queries on this.
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Received on Mon Feb 06 2012 - 04:30:02 PST
