CCL Home Page
Up Directory CCL README
From chemistry-request@www.ccl.net Sun Mar 31 02:43 EST 1996
Received: from www.ccl.net  for chemistry-request@www.ccl.net
	by bedrock.ccl.net (8.7.1/950822.1) id CAA19028; Sun, 31 Mar 1996 02:43:33 -0500 (EST)
Received: for chemistry-request@www.ccl.net
	by www.ccl.net (8.7.1/950822.1) id CAA28827; Sun, 31 Mar 1996 02:37:52 -0500 (EST)
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)
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)
From: 
Date: Fri, 29 Mar 1996 15:26:58 -0800 (PST)
Message-Id: <199603292326.PAA26151@socrates.ucsf.EDU>
To: CHEMISTRY@www.ccl.net
Subject: CCL:Resp charge-fitting program free
Status: RO
Sender: chemistry-request@www.ccl.net
Errors-To: jkl@ccl.net
Precedence: bulk
Content-Type: text
Content-Length: 1546

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).
Modified: Tue Apr 9 16:00:00 1996 GMT
Page accessed 7843 times since Sat Apr 17 21:35:12 1999 GMT