From: |
patrick kane <94970459 (- at -) tolka.dcu.ie> |
Date: |
Fri, 23 Aug 1996 18:05:51 +0100 (BST) |
Subject: |
Geometry Optimisations with Scripts in HyperChem |
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
94970459 - at - tolka.dcu.ie
---------------------------------------------
---------------------------------------------
Similar Messages
04/23/1992: Huckel MO Theory software
11/01/1996: G:SUMMARY: Wavefunction Instability
02/21/1996: Summary: CRYSTAL & all
03/20/1998: Summary:G94 geom. opt. with constraints
03/20/1998: Summary:G94 geom. opt. with constraints
04/14/1994: SPL ftp site rules
10/19/1995: geom opt
Raw Message Text
|