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 Thu Sep 01 2016 - 10:30:03 PDT
