On Fri, Sep 30, 2016, Hirdesh Kumar wrote:
>
> As per your suggestion, I tried to do small simulation as follows:
> 1) heating at ntb=1; the last line of restart file after the heating is:
> 85.0300000 85.0300000 85.0300000 109.4712190 109.4712190 109.4712190
>
> which is exactly identical to what I got from tleap.
>
> 2) equilibration at ntb=2; the last line of restart file is:
> 85.1454891 85.1454891 85.1454891 109.4712190 109.4712190 109.4712190
>
> As you can see, the values are not identical to what has been previously
> reported.
>
> Now your suggestion??
Above is exactly what one would expect, as far as I can see. If you set
ntb=2, you are allowing the box volume to expand or contract, to approach that
proper density for the given input pressure (1 atm by default). Your box size
has increased by 0.1 %, which seems entirely reasonable.
....dac
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Received on Fri Sep 30 2016 - 07:30:03 PDT
