No. If you stop a run before you have completed all the conformers for a candidate, the docking will be aborted. The genetic algorithm that creates the conformers is such that each new conformer depends on the prior one and a random seed.

This means that if you shut down before the agent completes a candidate, your work will be lost, even if 19 of the 20 conformers have been finished. When you restart, the program will download a new candidate, but the unfinished one will probably remain in the queue, so you will process it again from the beginning.

For this reason, it's a good idea to let the candidate finish before shutting down.

TSC is currently working on implementing intra-docking checkpoints.

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by KeysCapt
last modified: 2002-04-05 15:00:48