Thank you David. But, for the qm/mm md simulation, by specifying ntb=0
would mean I would not be using periodic conditions, right? In this case,
does the iwrap in the input file takes care of arranging things neatly
inside the box or do I need to get a starting .rstrt file pre imaged with
cpptraj?
Thank you
Fabrício
2016-08-04 18:38 GMT-03:00 David A Case <david.case.rutgers.edu>:
> On Thu, Aug 04, 2016, Fabrício Bracht wrote:
> > Sorry for not waiting a response, but I have tested with a minimization
> and
> > got the following problem:
>
> > cut=9999.0,
>
> You could do this in a non-periodic system, but not in a periodic one.
> The cutoff needs to be less than half the smallest box dimension.
>
> > qmcut=9999.0
>
> Similar restrictions on qmcut, I think.
>
> > |Largest sphere to fit in unit cell has radius = 33.962
>
> Cutoffs must be less than this radius (minus some correction for the
> "skin",
> usually 2 Ang.)
>
> ....dac
>
>
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Received on Thu Aug 04 2016 - 19:30:02 PDT
