Subject: Geometry Optimisations with Scripts in HyperChem

From: patrick kane <[email-masked]>
Date: Fri, 23 Aug 1996 18:05:51 +0100 (BST)

Hi,

 I am a HyperChem user. When I wish to run molecular mechanics geometry
optimisations (using MM+) with scripts I find that the termination
conditions (the RMS gradient and the max number of cycles) and the screen
refresh period do not change when the script is run. Instead, I need to
carry out a 'manual' geometry optimization on some molecule (not
necesarily one of those molecules referred to in the script) with the
required settings, stop the optimisation after a few seconds and then run
the script. This is very tedious and I would be very grateful if anyone
could provide a solution. 

 If it helps, the offending script commands are typically:

optim-max-cycles 4000
optim-convergence 0.01
optim-algorithm newtonraphson (THIS LINE DOES NOT CAUSE ME A PROBLEM)
screen-refresh-period 200

 Regards,
 Paddy.

 Paddy Kane
 School of Chemical Sciences
 Dublin City University
 Ireland

 [email-masked]
 
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