Gromacs
2020.1
|
Functions | |
template<bool doEnvironmentVariable, bool doRerun> | |
void | executeSimulatorComparisonTestImpl (TestFileManager *fileManager, SimulationRunner *runner, const std::string &simulationName, int maxWarningsTolerated, const MdpFieldValues &mdpFieldValues, const EnergyTermsToCompare &energyTermsToCompare, const TrajectoryComparison &trajectoryComparison, const std::string &environmentVariable) |
Run grompp and mdrun for both sets of mdp field values. | |