Gibbs Ensemble Molecular Dynamics
Gibbs Ensemble Molecular Dynamics (GEMD) combines the features of GEMC (Monte
Carlo)  with the GCMD method. Hamiltonian of two subsystems are coupled
through transfer equations to satisfy the necessary thermal, mechanical and
chemical equilibrium conditions.
Phase Equilibria through simulation.
Two subsystem approach of GCMC is maintained while one of the atoms/molecules resides
partially in each. The material transfer is governed through the difference of
instantaneous chemical potential. Instantaneous pressure difference drives the
A Sample Phase Equilibria Simulation.
- T. Cagin,
"Molecular Dynamics Methods in Studying Phase Equilibria,"
Computer Aided Innovation of New Materials II, pp 255-9, 1993.
- A. Z. Panagianopoulos, Mol. Phys. 61, 813 (1987).