Subject: complex geom calc protocol

From: Goutam Das <[email-masked]>
Date: Sat, 26 Dec 1998 20:44:19 -0600

Dear CCLers:

I wonder whether there are protocols (besides MD sim) for calculating
geometries (ab initio/semiempiric/molmech) of  minima's and finally glob
minimas  for pairs of simple molecules. If there are, I would deeply
appreciate if anyone could kindly point me to good references.  Normally I
optimize geom's of both mol's, then freeze the crd's of each and then move
one relative to another and then relax all constraints, guessing inital
geoms by intuition--I am sure I  miss a lot of conf's and maybe certainly
the glob min (although I understand that there is no guarantee that any
particular method could give the global min).  However, there should be a
much better & efficient subroutine.

Thanks in advance

Goutam Das

GOUTAM  DAS, Ph.D
RESEARCH SCIENTIST
BETZDEARBORN
(A division of Hercules)
PO BOX 4300
9669 GROGANS MILL ROAD
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email:[email-masked]