Dear jun kit,
> What is the major difference between resp and esp fitting? Is esp
> more accurate (or more expensive) than resp?
the use of hyperbolic constraints during the charge during the charge
fitting step for RESP charges.
ESP charges:
U.C. Singh & P.A. Kollman J. Comput. Chem. 1984, 5, 129-145.
RESP charges:
W.D. Cornell, P. Cieplak, C.I. Bayly & P.A. Kollman J. Am. Chem. Soc.
1993, 115, 9620-9631.
C.I. Bayly, P. Cieplak, W.D. Cornell & P.A. Kollman J. Phys. Chem.
1993, 97, 10269-10280.
P. Cieplak, W.D. Cornell, C.I. Bayly & P.A. Kollman J. Comput. Chem.
1995, 16, 1357-1377.
regards, Francois
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Received on Fri Mar 23 2012 - 08:30:04 PDT
