Hi Hai and Jason,
Thanks for the troubleshooting advice. I tried both suggestions. Rather
than read in the trajectory, via imin=5, I just did a single step energy
calculation on a netcdf restart file.
Sander EEL: -8225.6990
pt.energy_decomposition elec: -8225.7691
sander.energy_forces elec: -8225.6986
So going through pysander directly is indeed a closer match. Any concern
about the remaining difference? I can send you the files directly if you
would like.
Thanks,
--Niel
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Received on Tue Sep 13 2016 - 08:00:03 PDT
