[gmx-users] Extending MD simulations

Qinghua Liao scorpio.liao at gmail.com
Thu Dec 28 13:31:55 CET 2017


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,

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

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