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Add namd3 to allowed MD engines.
1 parent 7dffae2 commit e73b73f

2 files changed

Lines changed: 2 additions & 2 deletions

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src/BioSimSpace/MD/_md.py

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -39,7 +39,7 @@
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"sander": False,
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},
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"GROMACS": {"gmx": True, "gmx_mpi": True},
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"NAMD": {"namd2": False},
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"NAMD": {"namd3": True, "namd2": False},
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"OPENMM": {"sire_python": True},
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"SOMD": {"somd": True},
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}

src/BioSimSpace/Sandpit/Exscientia/MD/_md.py

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -38,7 +38,7 @@
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"sander": False,
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},
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"GROMACS": {"gmx": True, "gmx_mpi": True},
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"NAMD": {"namd2": False},
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"NAMD": {"namd3": True, "namd2": False},
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"OPENMM": {"sire_python": True},
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"SOMD": {"somd": True},
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}

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