On Fri, Jun 3, 2016 at 6:16 AM, Mary Varughese <maryvj1985.gmail.com> wrote:
> Sir,
>
> I run a simulation using iwrap=1.
> Should i reimage the trajectory before performing MMPBSA?
>
yes.
>
> Also i want to run several 1 ns (repeat) simulations. Is it necessary to
> use iwrap=1 for such short trajectory.?
>
Probably not. Especially if you use ntxo=2 and ioutfm=1 in your input
files. However, I would still recommend reimaging with "autoimage" before
MM/PBSA.
HTH,
Jason
--
Jason M. Swails
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Received on Fri Jun 03 2016 - 12:30:02 PDT
