[gmx-users] minimization -- bugzilla or general advice?

David Mobley dmobley at gmail.com
Thu Mar 27 00:03:24 CET 2008


>  However should you find yourself on a very flat area of the PES, then
>  the smaller the step size, the closer it will look to flat, and thus to
>  have converged to a stationary point. "Flat" is of course relative to
>  the step size....

Right. But of course the problem here has is that the forces are still
huge, and remain so regardless of which step size I use. Any thoughts?


>  Mark
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