Ok, I see...thank you so much!
On Fri, Jun 28, 2019 at 8:38 AM David Case <david.case.rutgers.edu> wrote:
> On Thu, Jun 27, 2019, Alen Ahmetovic wrote:
>
> >Furthermore, with the cluster I am using, I am unfortunately limited to
> >just under a week of simulation time per job, which after some testing, I
> >can get a 20 frame subset entropy calculation done (out of a total of 5000
> >frames). I am not sure if this subset is enough for an accurate result.
>
> Note that you don't need to do all the entropy caclulations in a single
> run.
> The averaging is just linear, so you can run several shorter jobs and
> average
> the results afterwards.
>
> Since the calculations are so expensive, check often to see if you are
> getting
> significantly different results for different frames. For many systems,
> the
> entropy estimate doesn't change much from frame to frame.
>
> The number of frames needed for convergence can be quite system-dependent,
> so
> it is good that you are running tests on your system.
>
> ....dac
>
>
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Received on Fri Jun 28 2019 - 13:30:02 PDT
