| 4:57:36 AM PDT - Wed, Jul 31st 2013 |
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I'm having difficulties with some optimizations when using cosmo, and I would like to ask some general questions about the available algorithms.
I have been using driver, and when I don't use cosmo my structures converge well enough. When I turn on cosmo however, I get lots of steps where the energy increases, and I need many cycles to converge to a minimum: sometimes more than a hundred, which I think is a lot for a system of about ten atoms that is not far from being minimized.
What I would like to understand is specifically when one would one use either driver or stepper, what options I can play with to aid convergence, and if this changes when cosmo or conformational constraints are being used.
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