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simulation.sh filetest
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loeflerm committed Aug 22, 2024
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2 changes: 1 addition & 1 deletion transformato/bin/simulation-rsfe.sh
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Expand Up @@ -12,7 +12,7 @@ hostname
istep=lig_in_vacuum
python openmm_run.py -env vacuum -odcd ${istep}.dcd &> vacuum_out.log


# test

istep=lig_in_waterbox
python openmm_run.py -env waterbox -odcd ${istep}.dcd &> waterbox_out.log

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