[gmx-users] Extending MD simulations

[Qinghua Liao]

Hello,

Normally, what I do is renaming new.tpr as md_0_1.tpr, and run

gmx mdrun_mpi  -deffnm md_0_1  -cpi md_0_1.cpt   -append

I will then get appended files.

All the best,
Qinghua

On 12/28/2017 01:20 PM, Pandya, Akash wrote:
> Hi all,
>
> I tried extending my MD simulation from 60 ns to 100 ns with the following commands:
>
> gmx convert-tpr -s md_0_1.tpr -extend 40000 -o new.tpr
>
> gmx mdrun_mpi  -deffnm new  -cpi md_0_1.cpt   -append
>
>
> It seems to create new trajectory and log files each time starting from t =0 and not from 60000 ps. How do I fix this issue so that I just have one single log file and trajectory file?
>
> Akash
>