[gmx-users] Extending MD simulations

[Justin Lemkul]

On 12/28/17 7:20 AM, 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?

You can't append to files if you're changing their names (-deffnm new 
conflicts with the previous md_0_1 prefix).

-Justin

-- 
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Justin A. Lemkul, Ph.D.
Assistant Professor
Virginia Tech Department of Biochemistry

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