Gromacs
2019-beta3
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Classes | |
class | EnergyComparator |
Functor for comparing reference and test frames on particular energies to match. More... | |
class | MdrunRerunTest |
Test fixture base for mdrun -rerun. More... | |
Functions | |
void | executeRerunTest (TestFileManager *fileManager, SimulationRunner *runner, const std::string &simulationName, int maxWarningsTolerated, const MdpFieldValues &mdpFieldValues, const EnergyTolerances &energiesToMatch) |
Run grompp for a normal mdrun, the run, and its rerun. | |