CCL: Cremer & Pople Fortran source
- From: Rick Venable <rvenable_+_pollux.cber.nih.gov>
- Subject: CCL: Cremer & Pople Fortran source
- Date: Sat, 15 Oct 2005 17:57:13 -0400
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
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