If you are submitting water-stripped trajectories then do not use -sp flag
Best Regards
On Wed, 19 Feb 2020 at 21:54, Sruthi Sudhakar <sruthisudhakarraji.gmail.com>
wrote:
> Sir,
> If i am giving just the stripped off trajectory, then is it fine to not use
> the -sp flag at all?
>
> On Wed, 19 Feb 2020 at 8:57 PM, Elvis Martis <elvis_bcp.elvismartis.in>
> wrote:
>
> > Yes, You can do that.
> > Alternatively, you can provide additional -sp (solvated prmtop) and
> > solvated trajectories.
> > Best Regards
> >
> >
> >
> > On Wed, 19 Feb 2020 at 20:31, Sruthi Sudhakar <
> > sruthisudhakarraji.gmail.com>
> > wrote:
> >
> > > Respected group members,
> > >
> > > I have a very basic doubt in running mmpbsa. Is it okay to strip off
> > water
> > > and ions from the trajectory files and then use that trajectory file to
> > run
> > > the mmpbsa calculation?
> > >
> > > I apologize if it is a poor question.
> > >
> > > Sruthi
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Received on Wed Feb 19 2020 - 08:30:02 PST
