Subject: AMSOL performance

From: [email-masked] (Steve Bowlus)
Date: Fri, 21 Oct 94 16:47:07 -0400

I am running Amsol 4.5 on an Indigo2 (150Mhz), trying to do solvation 
energies of compounds with ca. 15 heavy atoms.  These systems optimize for 
the gas phase in about 2 cpu minutes using the keyword "AM1".  For the 
solvation, I am using "AM1 SM2" and 4 cpu _hours_ later, things are still 
chugging along.  I have no experience with the solvation models, and would 
like know what order of magnitude of cpu times I should be expecting.  Also
, are there keyword combinations which will reduce this (I haven't tinkered 
with e.g. PULAY, since the gas phase calculation went so quickly)?

If there is interest for information on Amsol performance, I will summarize 
to the net.

sb

===========================================================================
  Stephen B. Bowlus, Ph.D.                Computer-Aided Molecular Design 
                                          Research Division
  e-mail: [email-masked]               Sandoz Agro, Inc.
  Phone:  + 1 415 354 3904                975 California Ave.
  Fax:    + 1 415 857 1125                Palo Alto, CA 94304
===========================================================================