Hi David,
No, actually there is no a particular need.
I must say this parameter escaped my eyes. Thanks a lot to pointing it.
I gonna set it correctly and rerun the calculation.
I will let you know.
Thanks in advance
Vito
**********************************************
Vito Genna, PhD
EMBO Long-Term Fellow
Molecular Modeling and Bioinformatics
Institute for Research in Biomedicine (IRB Barcelona)
Parc Centific de Barcelona
C/ Baldiri Reixac 10-12
08028 Barcelona
**********************************************
> On 19 Oct 2018, at 20:50, David Case <david.case.rutgers.edu> wrote:
>
> 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 - 14:00:02 PDT
