On Thu, Nov 08, 2007, Cooper, Matthew wrote:
>
> I am experiencing difficulties with thermodynamic integration in Amber
> 9.
>
> I use the same input deck for numerous integrations. Occasionally, there
> will be no data for DV/DL, though a summary will be printed that
> contains only zeros.
We need more details about what happens when you get all zeros. What values
of clambda and klambda and icfe are you using?
>
> Rerunning the script will sometimes result in DV/DL averages being
> calculated though not always. If I run two molecules with identical
> starting positions but different charges, one may fail while the other
> will not.
This is not so clear. Do you mean that running the *exact* same job gives
different answers at different times? Also, I don't really understand what
you mean by "running two molecules with identical starting positions but
different charges, one may fail but the other will not". What exactly is
the "one" that fails and "the other" that does not?
...dac
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Received on Sun Nov 11 2007 - 06:07:35 PST
