[gmx-users] gmx mdrun -rerun issue
a.mecklenfeld at tu-braunschweig.de
Tue Oct 9 10:40:30 CEST 2018
thanks for the quick response. Unfortunately, there isn't (at least not
in the short-term). Which one would be suitable though?
Am 09.10.2018 um 10:31 schrieb Benson Muite:
> Is it possible to use a newer version of Gromacs?
> 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?
M. Sc. Andreas Mecklenfeld
Technische Universität Braunschweig
Institut für Thermodynamik
Deutschland / Germany
Tel: +49 (0)531 391-2634
+49 (0)531 391-65685
Fax: +49 (0)531 391-7814
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