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Prototype2009: Test Cases

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We need to develop test cases for the different layers of the simulator.

Molecular Dynamics

These cases test setting up the initial state for GROMACS. They should not use the bond creation code.

Initial State

  • Pure H2O
    • This test is to make sure recognizable structures can be created and will stay intact across a simulation run in which they shouldn't change.
    • This means having no bond generation enabled
    • The simulator should (correctly) perform energy minimization to remove overlaps during initial generation

Expected State

  • Pure H20
    • Continuing from the Initial State test of H20, the simulation should be able to run for an infinite amount of time without changes to the simulation statistics
      • Molecule size should stay the same
      • Molecule count should stay the same
      • Energy should stay the same
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