Thank you so much sir. I will do the same.
On Tue, Feb 18, 2020 at 8:33 PM Ray Luo <rluo.uci.edu> wrote:
> Looks like you have 28001 frames. This is not a trivial amount of work
> for typical-sized proteins. You can estimate how long it would take
> given the time to compute 5 or 10 frames ...
>
> All the best,
> Ray
> --
> Ray Luo, Ph.D.
> Professor of Structural Biology/Biochemistry/Biophysics,
> Chemical Physics, Biomedical Engineering, and Chemical Engineering
> Department of Molecular Biology and Biochemistry
> University of California, Irvine, CA 92697-3900
>
> On Tue, Feb 18, 2020 at 6:35 AM Sruthi Sudhakar
> <sruthisudhakarraji.gmail.com> wrote:
> >
> > I am getting result when i tried with5 frames with GB and PB
> >
> > On Tue, Feb 18, 2020 at 7:09 PM David A Case <david.case.rutgers.edu>
> wrote:
> >
> > > On Tue, Feb 18, 2020, Sruthi Sudhakar wrote:
> > >
> > > >The job started running but it has been stuck in the following line
> for
> > > >like 3 hours.
> > > >28001 frames were processed by cpptraj for use in calculation.
> > >
> > > Try running a sample calculation with something like 5 frames, to make
> > > sure everything is working OK. Here on the list, we don't know
> anything
> > > about what options you chose for the MM/PBSA calculation, nor do we
> know
> > > anything about how large your system is. So people here are unlikely
> to
> > > be able to offer much real help. Start with the simplest and fastest
> > > calculations (e.g. GB only, no PB), then slowly add more complexit and
> more
> > > frames.
> > >
> > > ...dac
> > >
> > >
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Received on Tue Feb 18 2020 - 07:30:02 PST
