Running VirtualFlow Again

#1

Hi all,

If I want to run VirtualFlow again with a different set of ligands, is there an easy way to remove all of the files that came from the initial run? Ideally I don’t have to uninstall and reinstall VFVS.

Thanks,
Janujan

#2

I have a similar issue. I had a run of 17 million compounds failed after running 9 million compounds. How can I restart the run of the remaining compounds?

I deleted the lock files and tried to start the workflow again but it is not progressing. How is the correct way to restart a workflow?

#3

Hi Janujan,

Yes, that is possible.

You can for example adjust your input/config files as you would like in the tools folder (as usually).

Then you again run the command ./vf_prepare_folders.sh
The command will delete the output-files and workflow folders.

Alternatively, you can clone again the VFVS GitHub folder, and simply copy the input files which you want to reuse from your old VFVS folder.

Hope this helps,
Christoph

1 Like
#4

Dear Evangelos,

The workflow can be continue with the vf_continue_all.sh command if you want to restart all jobs you previously run.

If you want to restart specific jobs, you can use vf_continue_jobline.sh

More details here in the documentation:

Hope this helps,
Christoph