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westpa-test-systems

Different WESTPA simulations for quick testing

Note that the simulations with "80" uses a collision frequency of 80, unlike the unlabeled ones.

Make sure you change:

  • env.sh
  • runseg.sh - to $SANDER or $PMEMD depending on your propagator

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Different WESTPA simulations for quick testing

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  • Python 69.0%
  • Shell 21.2%
  • Jupyter Notebook 9.8%