The equilibration looks good, to my semi-attuned eye.
> Now I am
> running the TI calculations to make the vanderwaals forces zero, and at the
> clambda =.129, the rst file got corrupted.
I wonder if this is exposing a charged atom (implying that maybe
the de-charging of the substrate didn't work). GMAX might tell what
that atom is.
Bill
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Received on Wed May 12 2010 - 16:30:04 PDT
