choderalab / fah-xchem

Tools and infrastructure for automated compound discovery using Folding@home
MIT License
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Determine how to deal with transformations with high GEN-to-GEN variation #111

Open jchodera opened 3 years ago

jchodera commented 3 years ago

Transformations with large GEN-to-GEN variation likely are relaxing in binding mode or protein conformation, so may benefit from adding more GENs.

There is a way to extend only specific RUNs (from jcoffland):

You could stop the jobs that you don't want to continue. With v10.0.3 You can do this while the WS is running like this:

curl http://xxx.xxx.xxx.xxx/api/projects/###/runs/###/clones/###/stop

You have to run the above for each clone you want to stop.

In v10.0.4, not yet released, you will be able to stop a whole run like this:

curl -X PUT http://xxx.xxx.xxx.xxx/api/projects/###/runs/###/stop

These commands should be run on the WS but using the IP that the WS is bound to.