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Changing number of MD or minimization steps in dev env

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Set number of steps in MDaaS:

tl;dr hacky version that works for now, but will git track so be careful:

In $GEMSHOME/External/MD_Utils/scripts/Run_Multi-Part_Simulation.bash
Change:
testWorkflowSteps="2"
to something larger like:
testWorkflowSteps="2000" # ~ 8 seconds per step for DGalpa1-4DManpa1-OH.
or
testWorkflowSteps="20000" # ~80 seconds per step for DGalpa1-4DManpa1-OH

Link to the line on github

Have the carb builder minimize like in production:

cd GRPC;
echo "GEMS_MD_TEST_WORKFLOW='False'" >> LocalSettings.sh
# Note the difference between >> and > if you do this more than once.
bash bin/setup.sh

In future the GEMS_MD_TEST_WORKFLOW setting should apply to both energy minimization in the carb builder and running MDaaS, but for now there is a bug where it only applies to the carb builder, so do the hacky thing above.


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