Multiple Jobs

From: McGuire, Kelly (
Date: Sun Feb 06 2022 - 02:43:46 CST

Has anyone ever submitted lots of jobs - (let's say for example 100 minimization jobs (100 different protein systems) - in parallel with SLURM using only one minimization configuration file, but defining environment variables for the coordinates, structure, consref, conskfile, outputname, dcdfile, and restartname that are passed from you bash script to the configuration file?

Or, is there no way around making 100 minimization files for each of the 100 protein systems, 100 annealing files, and 100 equilibration files?

Dr. Kelly L. McGuire

PhD Biophysics

Department of Physiology and Developmental Biology

Brigham Young University

LSB 3050

Provo, UT 84602

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