From owner-chemistry@ccl.net  Mon Apr 15 06:46:46 1996
Received: from bedrock.ccl.net  for owner-chemistry@ccl.net
	by www.ccl.net (8.7.1/950822.1) id FAA08615; Mon, 15 Apr 1996 05:55:42 -0400 (EDT)
Received: from goliat.ugr.es  for aentrena@goliat.ugr.es
	by bedrock.ccl.net (8.7.1/950822.1) id FAA04914; Mon, 15 Apr 1996 05:55:36 -0400 (EDT)
Received: from quimfarm2 (quimfarm2.ugr.es [150.214.65.52]) by goliat.ugr.es (8.6.10/8.6.12) with SMTP id LAA25400 for <chemistry@ccl.net>; Mon, 15 Apr 1996 11:57:23 +0100
Date: Mon, 15 Apr 1996 11:57:23 +0100
Message-Id: <199604151057.LAA25400@goliat.ugr.es>
X-Sender: aentrena@goliat.ugr.es
Mime-Version: 1.0
Content-Type: text/plain; charset="us-ascii"
To: chemistry@ccl.net
From: aentrena@goliat.ugr.es (Antonio Entrena Guadix )
Subject: phase angle
X-Mailer: <PC Eudora Version 1.4>


        Dear CCl users:
        A while back I posted this question to the CCL:
     

        "I am loocking for a program to calculate the phase angle in a 
five- six or seven-membered rings. As a input data I would like to use the
MM3 output coordinates."

        I am very grateful to Graig Taverner (Structural Chemistry, 
University of the Witwatersrand, South Africa) who answered to my question. 
I am waiting for more responses but the following is the only one that I 
have received.
     I regreet for the delay in the submition of the answer but I have been 
outside of Granada for a few days


        "
Professor Jan Boeyens <jan@hobbes.gh.wits.ac.za> and Debora Evans wrote a 
program to do exactly this for any size ring.  It is called conpuc.  I 
takes it's own cartesian coordinate input, that I'm sure is easy to convert 
from MM3.

The reference is:

  D.G.Evans, J.C.A.Boeyens, "Conformational Analysis of Ring Pucker", 
  Acta Cryst. (1989). B45, 581-590

and the program source is available at:

  ftp://hobbes.gh.wits.ac.za/pub/conpuc/

Cheers, Craig"


        Sincerely

                A. Entrena