[gmx-users] gmx mdrun -rerun issue

[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
>
>