From owner-chemistry#* at *#ccl.net Sat Oct 15 20:24:00 2005 From: "Rick Venable rvenable++pollux.cber.nih.gov" To: CCL Subject: CCL: Cremer & Pople Fortran source Message-Id: <-29622-051015175951-8044-yaS/2tjI1lIOl7hYGCP5Qg_+_server.ccl.net> X-Original-From: Rick Venable Content-Type: TEXT/PLAIN; charset=US-ASCII Date: Sat, 15 Oct 2005 17:57:13 -0400 MIME-Version: 1.0 Sent to CCL by: Rick Venable [rvenable- -pollux.cber.nih.gov] I should have mentioned-- I checked the QCPE catalog and found that the RING program is apparently no longer available. QCPE Program Number: 288 Program Title: RING: A Coordinate Transformation Program for Evaluating the Degree and Type of Puckering of a Ring Compound Author: D. Cremer Lehrstuhl fur Theoretische Chemie Universite Koln, Koln, FRG Lines of Code: 789 Academic Fee: THIS PROGRAM IS NOT AVAILABLE Commercial Fee: THIS PROGRAM IS NOT AVAILABLE I've gone ahead and written my own implementation based on the original C+P reference and a 1986 paper by Harvey and Prabhakaran. On Sat, 15 Oct 2005, Tell Tuttle tell.tuttle*gmx.net wrote: > The program RING, written by Cremer, can be downloaded from the QCPE. > It can do what you need. > > ----------------------------------------------- > Dr. C. T. Tell Tuttle > Max-Planck-Institut fuer Kohlenforschung > Kaiser-Wilheim-Platz 1 > D-45470, Muelheim an der Ruhr > Tel: +49 208 306 2163 > E-Mail: tell-$-mpi-muelheim.mpg.de > Web: http://www.mpi-muelheim.mpg.de/private/tell > ------------------------------------------------ > On 14/10/05 11:30 PM, "Rick Venable rvenable[*]pollux.cber.nih.gov" > > I'm looking for Fortran source code which computes the C+P puckering > > parameters for 5- and esp. 6-membered rings; source code or other > > tips would be greatly appreciated. ------------------------------------- Rick Venable 29/500 FDA/CBER/OVRR Biophysics Lab 1401 Rockville Pike HFM-419 Rockville, MD 20852-1448 U.S.A. (301) 496-1905 Rick_Venable AT nih*gov ALT email: rvenable AT speakeasy*org ------------------------------------- www.redcross.org