[gmx-developers] gmx 2018-beta1 Initial temperature
carlo.camilloni at gmail.com
Wed Nov 29 17:51:41 CET 2017
The issue is with integrator = md
I tested md-vv and the log report the correct temperature (~300K)
> Date: Wed, 29 Nov 2017 14:29:24 +0000
> From: Mark Abraham <mark.j.abraham at gmail.com>
> To: gmx-developers at gromacs.org
> Subject: Re: [gmx-developers] gmx 2018-beta1 Initial temperature
> reported in md.log
> <CAMNuMASBpqbNt6U_WWVZN11h+9RR_Qwqk5qZq_KzOY97SA+Nig at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
> Thanks for the test, the compliment to the team, and the report, Carlo!
> Is the integrator md, md-vv or something else?
> On Wed, Nov 29, 2017 at 2:41 PM Carlo Camilloni <carlo.camilloni at gmail.com>
>> 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.c <http://md.cc>pp:780) the temperature is multiplied by
>> a factor of 2, but it was already like this in gmx2016.4.
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