I am parametrizing a drug-like ligand with Poltype2 and it seems to take several days which exceeds the time limit on my cluster. I am wondering if there is a way to do some parallel computation on different nodes (i.e. submitting jobs to different nodes). Also, will poltype restore some checkpoint so that when I restarted the job it will continue to run from the point it stops previously.
Hi,
I am parametrizing a drug-like ligand with Poltype2 and it seems to take several days which exceeds the time limit on my cluster. I am wondering if there is a way to do some parallel computation on different nodes (i.e. submitting jobs to different nodes). Also, will poltype restore some checkpoint so that when I restarted the job it will continue to run from the point it stops previously.