phase angle
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 \\at// 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