On Fri, Jun 08, 2012, Jason Swails wrote:
> Visualize your structure -- does it look distorted? If it does not look
> distorted and it just appears that some atoms are too close, minimize the
> structure (probably using more steepest decent steps than normal via the
> "ncyc" input variable).
I don't think this will help...the original post (as I remember) had NaN's
for van der Waals terms. It's not clear whether the results from checkoverlap
were complete or not. And without knowing how the structure was created, it's
not possible to know how to fix it.
....dac
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Received on Fri Jun 08 2012 - 05:30:03 PDT
