> On Aug 16, 2015, at 9:45 AM, anu chandra <anu80125.gmail.com> wrote:
>
> Dear Amber users,
>
> Will it going to effect the MMPBSA.py calculation if I do not have solvated
> trajectories? ie., not feeding the command 'MMPBSA.py -sp' with a solvated
> topology. I would like to remove water and ions from the trajectories (
> while combining many trajectories) before feeding it to MMPBAS.py.
That should be fine. You are basically doing the first step that MMPBSA.py does, anyway.
HTH,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Sun Aug 16 2015 - 18:00:04 PDT
