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Restart a job

PostPosted: Fri Jun 17, 2016 2:06 pm
by Tanjay
Hi,

I am currently using PyRx with autodock 4 and trying to dock multiple combinaison of protein/ligand.

Unfortunately, my computer restarted in the middle of my job and i had to restart it. Is there a way to tell PyRx to restart from where it was before? Because the dlg file is lready half written, can we tell PyRx to use it?

Thank you,

Tanjay

Re: Restart a job

PostPosted: Fri Jun 17, 2016 7:56 pm
by sargis
Hi,

You can extract the best found result from the dlg file and use it as a starting point. How long it took to run this job? It might be faster to restart the job from the beginning.

Thank you for using PyRx!

Re: Restart a job

PostPosted: Mon Jun 20, 2016 3:54 pm
by Tanjay
The jobs itself will need around 3 days to complete but it restarted after a little over one day.

If i use the best found result from the dlg file, wouldn't it always go to the same docking point? My goal is to find all the docking point (local minimum bounding energy), not only the best one.

So i would like PyRx to just continue from where it was in the dlg files that i still have and finish the job it had started. Is it possible to do that? Or to do something similar to get all the result without restarting?

Thank you,

Tanjay

Re: Restart a job

PostPosted: Mon Jun 20, 2016 5:20 pm
by sargis
Tanjay wrote:The jobs itself will need around 3 days to complete but it restarted after a little over one day.

If i use the best found result from the dlg file, wouldn't it always go to the same docking point? My goal is to find all the docking point (local minimum bounding energy), not only the best one.

So i would like PyRx to just continue from where it was in the dlg files that i still have and finish the job it had started. Is it possible to do that? Or to do something similar to get all the result without restarting?

No, I don't think you can continue unfinished runs in PyRx. You can ask this in AutoDock forum, and if it is possible, you can do it outside of PyRx.