Thank you David sir,
I have used a very small box....i checked with a bigger box
dimensions...and it is ok now....
Thank you....
On 01-Sep-2016 10:32 pm, "David A Case" <david.case.rutgers.edu> wrote:
> On Thu, Sep 01, 2016, Prayagraj Fandilolu wrote:
>
> > Ewald PARAMETER RANGE CHECKING:
> > parameter skinnb+cutoffnb: (nonbond list cut) has value 0.11000E+02
> > This is outside the legal range
> > Lower limit: 0.00000E+00 Upper limit: 0.98022E+01
> > Check ew_legal.h
>
> It looks like you have a very small periodic box (at least in one
> dimension).
> You will needed to either (a) use a bigger system; (b) reduce your cutoff;
> (c) reduce the skinnb value.
>
> The sum of cut and skinnb must be less that 9.8. A cutoff of 8.5 and a
> skinnb
> of 1.2 Ang. should work, as would other combinations.
>
> >
> > I used to perform successful minimization using previous version of
> sander
> > with
> > cut=9.0 , nsnb=10
> > why i am not able to do the same with sander from ambertools16?
>
> As I remember(?), at some point in the past the default for skinnb was 1
> rather than the current value of 2. That might account for part of the
> change.
>
> ....dac
>
>
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Received on Fri Sep 02 2016 - 08:00:02 PDT
