Hi all,
Is anyone out there using Bio-Rad's Model-It software? I had a
chance to play with a trial copy, and also at the last ENC, with some
user data and found that it did a remarkable job of distinguishing
between two isomers (HNMR spectra of the 2 had already been collected),
but only if I nudged it into the most stable (by PCModel) conformer
ahead of time. If I just drew the 2D structure, let the software
minimize, and let the Perch algorithm do it's thing, it missed. My
impression is that the Perch algorithm is finding a local minimum and
getting stuck.
I'd like to hear about other peoples results and compare notes, if
possible.
Sincerely,
John T.
--
John W. Tomaszewski, Ph.D.
IU, Dept. of Chemistry
800 E. Kirkwood Ave.
Bloomington, IN 47405-7102
(812) 855-4478
jtomasze_at_indiana.edu
Received on Tue Aug 05 2003 - 11:06:45 MST