Can you send me off-list the files (include the min.in). Thanks
Hai
> On Sep 13, 2016, at 10:34 AM, Niel Henriksen <shireham.gmail.com> wrote:
>
> 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 - 08:00:04 PDT
