On Fri, Oct 19, 2018, Vito GENNA wrote:
>
> I am doing some tests and thanks to the suggestion of Adrian Roitberg I
> have realized that the restart file amber writes, does not contains the box
> info (being this one a octahedron).
Your input file sets ntb=0, which asks the system to ignore any box
information. So it is to be expected that there will be no box
information on output. So: is there a reason you are setting ntb to a
non-default value?
....dac
> > *Here the input file:*
> > *-----------------------------------------------*
> > PES
> > &cntrl
> > imin=1, maxcyc=500, ntmin=3,
> > ntpr=2, ntb=0, cut=10,
^^^^^^^^
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Received on Fri Oct 19 2018 - 12:00:03 PDT
