SimulationState simState = argonSystemBuilder.setupSimulationState();
NBKernelOptions options = NBKernelOptions();
options.nbnxmSimd = SimdKernels::SimdNo;
- std::unique_ptr<GmxForceCalculator> gmxForceCalculator =
- nblib::GmxSetupDirector::setupGmxForceCalculator(simState, options);
+ std::unique_ptr<GmxForceCalculator> gmxForceCalculator = nblib::setupGmxForceCalculator(
+ simState.topology(), simState.coordinates(), simState.box(), options);
+ ;
EXPECT_NO_THROW(gmxForceCalculator->compute(simState.coordinates(), simState.forces()));
}