[gmx-developers] gmx 2018-beta1 Initial temperature reported in md.log

[Szilárd Páll]

Thanks Carlo for the report!

Filed issue here: http://redmine.gromacs.org/issues/2314
--
Szilárd


On Wed, Nov 29, 2017 at 2:40 PM, Carlo Camilloni
<carlo.camilloni at gmail.com> wrote:
> Sorry, in the mail before I reported the wrong temperature, the temperature
> reported in gmx2018-beta1
> Is exactly twice of the one reported in gmx2016.4
>
> Initial temperature: 600.828 K
>
>
> In the code (md.cpp:780) the temperature is multiplied by a factor of 2, but
> it was already like this in gmx2016.4.
>
> Cheers,
>
> Carlo
>
>
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