On Thu, Apr 9, 2020 at 8:55 PM David A Case <david.case.rutgers.edu> wrote:
> On Thu, Apr 09, 2020, Sunita Patel wrote:
> >
> >Last few lines of system_EM.rst file
> > 9.3683764 12.0844517 15.0382198 8.6494519 12.8704741 13.9743196
> > 16.0011108 11.2811455 14.1604478 16.6792008 10.5808002 14.2140069
> > 16.2855876 11.8563769 14.9115764
>
> There is no box information there: box info would have 6 numbers on the
> final line (3 box dimensions and 3 angles, typically 90.0 or 109.).
>
> Did you set up the prmtop file with periodic boundary conditions? Did
> you set ntb=1 when you ran the minimizations?
>
You were right. During minimization ntb was 0 that's why box information
was lost.
Now it worked.
Thanks a lot.
>
> Run parmed on your prmtop file, and issue the "summary" command: does it
> list a system volume? If not, the prmtop itself is not set up for
> periodic simulations. If yet, then something is wrong with your restart
> file.
>
> ....dac
>
>
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Received on Fri Apr 10 2020 - 20:00:02 PDT
