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Prototype2009: Test Cases

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

[edit]

Molecular Dynamics

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

[edit]

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
[edit]

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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