Pull request #2: Hrex development

Merge in COM/icolos from hrex_development to development * commit 'e4cb17326bb0458cbe2f60cea42bcb33dbdfeb76': Clean up gromacs classes prior to merge small fix for mmgbsa and unit tests update gromacs steps and unit tests for flexible file handling and overwrite from config fix gromacs cluster unit test + add test case for mmpbsa MPI run update arguments for slurm executor initialization incorperate explicit tasks argument in slurm executor add tasks to standard slurm execution parameters update unit after gromacs updates updage mmgbsa example configs update mmgbsa code small fixes for mmgbsa protocol changes to gromacs to enable high-throughput multidir workflows initial changes to mdrun
MolecularAI · Feb 23, 2022 · a77d3a5 · a77d3a5
2 parents ef513ba + e4cb173
commit a77d3a5
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diff --git a/examples/workflow/gromacs/gromacs_ensemble_mmgbsa.json b/examples/workflow/gromacs/gromacs_ensemble_mmgbsa.json
@@ -473,7 +473,7 @@
 								"parameters": {}
 							},
 							"additional": {
-								"coupling groups": "Protein Other",
+								"coupling_groups": "Protein Other",
 								"forcefield": "<fill_path>/amber14sb.ff"
 							}
 						},