Re: [AMBER] esp and resp comparison

From: FyD <fyd.q4md-forcefieldtools.org>
Date: Fri, 23 Mar 2012 16:01:27 +0100

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



_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Fri Mar 23 2012 - 08:30:04 PDT
Custom Search