From ross@cgl.ucsf.EDU Fri Mar 29 19:19:33 1996 Received: from socrates.ucsf.EDU for ross@cgl.ucsf.EDU by www.ccl.net (8.7.1/950822.1) id SAA17542; Fri, 29 Mar 1996 18:27:05 -0500 (EST) From: Received: (from ross@localhost) by socrates.ucsf.EDU (8.7.3/GSC4.25) id PAA26151 for CHEMISTRY@www.ccl.net; Fri, 29 Mar 1996 15:26:58 -0800 (PST) Date: Fri, 29 Mar 1996 15:26:58 -0800 (PST) Message-Id: <199603292326.PAA26151@socrates.ucsf.EDU> To: CHEMISTRY@www.ccl.net Subject: Resp charge-fitting program free The Resp program (Restrained ElectroStatic Potential) [1,2] used for deriving charges for the Cornell et al. "new AMBER" force field [3] is now freely available at our web and ftp sites: http://www.amber.ucsf.edu/amber/ ftp://odin.ucsf.edu/pub/amber/resp.tar.Z Included in the tar are a new utility program with instructions by James Caldwell to simplify getting the input ESP grid from Gaussian94, and a script and instructions for use with GAMESS contributed by Hans De Winter. Bill Ross [1] A Well-Behaved Electrostatic Potential Based Method Us- ing Charge Restraints For Determining Atom-Centered Charges: The RESP Model,'' C.I. Bayly, P. Cieplak, W.D. Cornell, and P.A. Kollman, J. Phys. Chem. 1993, 97, 10269. [2] Application of RESP Charges to Calculate Conformational Energies, Hydrogen Bond Energies, and Free Energies of Solva- tion,'' W.D. Cornell, P. Cieplak, C.I. Bayly, and P.A. Koll- man, J. Am. Chem. Soc. 1993, 115, 9620. [3] Cornell, W.D., Cieplak, P., Bayly, C.I., Gould, I.R., Merz, Jr. K.M., Ferguson, D.M., Spellmeyer, D.C., Fox, T., Caldwell, J.W., Kollman, P.A. J. Am. Chem. Soc. 117, 5179-5197 (1995). --