md->cTC[i] = groups.groupNumbers[SimulationAtomGroupType::TemperatureCoupling][ag];
}
md->cENER[i] = getGroupType(groups, SimulationAtomGroupType::EnergyOutput, ag);
md->cTC[i] = groups.groupNumbers[SimulationAtomGroupType::TemperatureCoupling][ag];
}
md->cENER[i] = getGroupType(groups, SimulationAtomGroupType::EnergyOutput, ag);