[gmx-developers] gmx 2018-beta1 Initial temperature

[Carlo Camilloni]

Hi

The issue is with integrator = md
I tested md-vv and the log report the correct temperature (~300K)

Carlo

> 
> 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
> Message-ID:
> 	<CAMNuMASBpqbNt6U_WWVZN11h+9RR_Qwqk5qZq_KzOY97SA+Nig at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
> 
> Hi,
> 
> Thanks for the test, the compliment to the team, and the report, Carlo!
> 
> Is the integrator md, md-vv or something else?
> 
> Thanks!
> 
> Mark
> 
> On Wed, Nov 29, 2017 at 2:41 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.c <http://md.cc>pp: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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