Dear Jason,
If I’ve already autoimaged the trajectories properly, is there a way I can tell MMPBSA.py.MPI to not use the autoimage call? Maybe I could comment out the call in the source code of my installation, if you could point to me where it’s happening.
Best regards,
Juan
> On 3 Feb 2017, at 13:06, Jason Swails <jason.swails.gmail.com> wrote:
>
>
>
>> 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 Mon Feb 06 2017 - 04:30:04 PST
