CP2K Open Source Molecular Dynamics

<graphviz dot> digraph cp2k { start [shape=ellipse, label=“force_env_calc_energy_force()”]; method [shape=diamond, label=“METHOD?”, URL=“http://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL.html#desc_METHOD”]; start → method;

node [shape=box]; EIP [tooltip=“Empirical Interatomic Potential”]; FIST [tooltip=“Classical Force Fields”]; MIXED [tooltip=“Combine two force-environmens”]; QMMM [tooltip=“Hybrid quantum classical”]; QUICKSTEP [tooltip=“Electronic structure methods (DFT, …)”, URL=“http://cp2k.org/code:qs_forces”];

method → EIP; method → FIST; method → MIXED; method → QMMM; method → QUICKSTEP;

return [shape=ellipse, label=“RETURN”]; EIP → return; FIST → return; MIXED → return; QMMM → return; QUICKSTEP → return;

} </graphviz>