Adjustments to project.py for LAMMPS Simulations - Githubissues

mosdef-hub / reproducibility_study

Repo for data collection, discussion, etc for a MoSDeF reproducibility study.

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Adjustments to project.py for LAMMPS Simulations #218

Closed CalCraven closed 1 year ago

CalCraven commented 1 year ago

Copy over rahman project.py for running on slurm rahman
Serial signac submission template adjustments
Add in a new lammps spce forcefield xml to run for gromacs and lammps at 300K
Number of jobs in water_spce subproject = 128