[gmx-users] gmx mdrun -rerun issue

[Andreas Mecklenfeld]

Hey,

thanks for the quick response. Unfortunately, there isn't (at least not 
in the short-term). Which one would be suitable though?

Best regards,
Andreas



Am 09.10.2018 um 10:31 schrieb Benson Muite:
> Hi,
>
> Is it possible to use a newer version of Gromacs?
>
> Benson
>
> On 10/9/18 11:15 AM, Andreas Mecklenfeld wrote:
>> Dear Gromacs users,
>>
>>
>> I've a question regarding the rerun option of the mdrun command in
>> Gromacs 2016.1. It seems as if the calculation is repeatedly performed
>> for the last frame (until killed by the work station). The output is
>>
>> "Last frame    1000 time 2000.000
>>
>> WARNING: Incomplete header: nr 1001 time 2000"
>>
>>
>> My goal is to alter the .top-file (new) and calculate energies with
>> previously recorded coordinates (old): "gmx grompp -f old_PROD.mdp -c
>> old_PROD.gro -p new_topol.top -o new_PROD.tpr"
>>
>> The mdrun looks like "gmx mdrun -rerun old_PROD.trr -deffnm new_PROD"
>>
>>
>> Is there a way to fix this?
>>
>>
>> Thanks,
>>
>> Andreas
>>
>>

-- 
M. Sc. Andreas Mecklenfeld
Technische Universität Braunschweig
Institut für Thermodynamik
Hans-Sommer-Straße 5
38106 Braunschweig
Deutschland / Germany

Tel: +49 (0)531 391-2634
      +49 (0)531 391-65685
Fax: +49 (0)531 391-7814

http://www.ift-bs.de