complex geom calc protocol

From: Goutam Das <gammadas &$at$& telis.org>
Subject: complex geom calc protocol
Date: Wed, 13 Jan 1999 20:38:36 -0600
 Here are two more responses to my originial questions which goes as follows:
 A very big thank you to everyone who responded.
 "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."
 Date: Tue, 05 Jan 1999 09:13:07 -0600
 From: "Mark A. Zottola" <asnmaz01 &$at$& asc.edu>
 X-Accept-Language: en
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 To: Goutam Das <gammadas &$at$& telis.org>
 Subject: Global Minima
 Dear Dr. Das,
 I do not have the reference on hand, but I do know that in the late 80's
 Dr. Scheraga published a paper on an algorithm for finding the global
 minimum for a geometry by manipulating the dimensionality of the
 problem. I believe instead of working in n-space and doing a geometry
 minimization (which is almost guaranteed to NOT find the global
 minimum), Scheraga's approach (I believe, check the paper) works on
 starting with a low dimensionality then adding complexity, the idea
 being that if you approach the problem from the downside, the first
 point you should hit would be the global minimum...
 Good luck finding the reference. If I manage to run across it I will
 send it to you.
 Best of luck in your research!
 --
 *********
 Mark A. Zottola                       Alabama Research and Education
 Network
 119 Rust Research Center              Nichols Research Corporation
 University of Alabama-Birmingham      VOICE:  (205) 934-3893
 Birmingham, AL  35294                 EMAIL:  asnmaz01 &$at$& csimail.asc.edu
 From: ross &$at$& cgl.ucsf.EDU
 Date: Mon, 4 Jan 1999 20:57:55 -0800 (PST)
 To: gammadas &$at$& telis.org
 Subject: Re:  CCL:complex geom calcn protocol
 You might find 'molecular silverware' by people at Rohm-Haas (Hass?)
 of interest. It was written up in J. Comp. Chem. a few years ago.
 Bill Ross
 GOUTAM  DAS, Ph.D
 BETZDEARBORN (A division of Hercules)
 PO BOX 4300, 9669 GROGANS MILL ROAD
 THE WOODLANDS, TX 77387-4300
 # 281.367.6201 xt 425///email:gammadas &$at$& telis.org