class System

System is a facade design pattern in order to constrain and/or simplify the interface with multiple configurations and multiple lists of potentials. The typing and grouping of multiple configurations should be the same, but the domain and particle which physically exist may be different. There are three types of potentials.

  1. The first is without optimizations.

  2. The second is with optimizations, which may be periodically compared with the first.

  3. The remaining potentials are used for reference. For example, cheap energy calculations in dual-cut configurational bias. Also Mayer-sampling.

Finally, the System also contains the ThermoParams.