On Thu, Mar 22, 2012, Jason Swails wrote:
>
> Snapshot 2 is the biggest difference here. In snapshot 2, the Mac side has
> an entropic contribution from the 8th eigenvector, frequency 0.081 (17.576
> cal/mol-K), whereas that same mode has frequency 0.000 and is omitted with
> the MKL.
> This, I claim, is neither MMPBSA.py's fault nor is it something we
> should be concerned about.
I tend to agree with the first part (it's not the fault of mmpbsa per se), but
not the second. After the release, we should track this down: nmode should
not be giving compiler-dependent diffs like those quoted above. I'm wondering
if we are calling MKL correctly here, or if the minimization conditions are
not strict enough, or ????
....dac
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Received on Fri Mar 23 2012 - 05:30:03 PDT
