> On Feb 2, 2017, at 9:52 AM, Daniel Roe <daniel.r.roe.gmail.com> wrote:
>
> Hi,
>
> It does appear that mmpbsa.py makes use of the "autoimage" feature,
> and imaging can certainly affect your energies if the distances used
> are not properly imaged. I don't know if there is a way to pass
> 'autoimage' arguments to mmpbsa.py - hopefully one of the devs can
> comment on this.
There is no way to do this. If you need different imaging, you will need to prepare the trajectory (and strip solvent) yourself before passing the files to MMPBSA.py
HTH,
Jason
--
Jason M. Swails
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Received on Fri Feb 03 2017 - 05:30:03 PST
