Hello,
I am interested in using NWCHEM, rather than MOPAC or GAUSSIAN, to do
atom point charge derivations for a small molecule.
From what I can tell in the NWCHEM manual, it may be possible to avoid
running AMBER RESP or ANTECHAMBER and use NWCHEM
directly:
(from "Capabilities":
"Electrostatic potential fit of atomic partial charges (CHELPG method
with optional RESP restraints or charge constraints)")
I wanted to check with the list to see if anybody has done this (there's
nothing in the mailing list history that suggests anybody has)
and whether the process was relatively successful.
Dave
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Received on Fri Sep 05 2003 - 19:53:01 PDT
