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?
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 Thu Apr 09 2020 - 08:30:02 PDT
