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Merge pull request #192 from haddocking/hpc
Implement HPC execution
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examples/docking-protein-protein/docking-protein-protein-hpc.cfg
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# ==================================================================== | ||
# Rigid-body docking example | ||
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# directory in which the scoring will be done | ||
run_dir = "run1" | ||
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# ### | ||
mode = 'hpc' | ||
# concatenate models inside each job, concat = 5 each .job will produce 5 models | ||
concat = 1 | ||
# Limit the number of concurrent submissions to the queue | ||
queue_limit = 100 | ||
# cns_exec = "path/to/bin/cns" # optional | ||
# ### | ||
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# molecules to be docked | ||
molecules = [ | ||
"data/e2aP_1F3G.pdb", | ||
"data/hpr_ensemble.pdb" | ||
] | ||
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# ==================================================================== | ||
# Parameters for each stage are defined below, prefer full paths | ||
##################################################################### | ||
# WARNING: THE PARAMETERS HERE ARE ILLUSTRATIVE | ||
# THE WORKFLOW IS WORK-IN-PROGRESS | ||
##################################################################### | ||
[topoaa] | ||
autohis = false | ||
[topoaa.input.mol1] | ||
nhisd = 0 | ||
nhise = 1 | ||
hise_1 = 75 | ||
[topoaa.input.mol2] | ||
nhisd = 1 | ||
hisd_1 = 76 | ||
nhise = 1 | ||
hise_1 = 15 | ||
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[rigidbody] | ||
ambig_fname = 'data/e2a-hpr_air.tbl' | ||
sampling = 1000 | ||
noecv = true | ||
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[caprieval] | ||
reference = 'data/e2a-hpr_1GGR.pdb' | ||
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[seletop] | ||
select = 200 | ||
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[flexref] | ||
ambig_fname = 'data/e2a-hpr_air.tbl' | ||
noecv = true | ||
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[caprieval] | ||
reference = 'data/e2a-hpr_1GGR.pdb' | ||
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[emref] | ||
ambig_fname = 'data/e2a-hpr_air.tbl' | ||
noecv = true | ||
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[caprieval] | ||
reference = 'data/e2a-hpr_1GGR.pdb' | ||
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# ==================================================================== | ||
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