Structure simulation modelling energy minimisation

Pair potential methods for energy minimisation to simulate structural details Inclusion of short- and long-range forces Shell model for polarisabilities Three-body terms included as required Ewald summation of energies METAPOCS THBREL GULP ... 

The simulation of structures using pair potential methods gives important information, including unit cell dimensions, atomic positions and details of atomic motion including lattice vibrations (phonon modes). Further analysis permits the calculation of heat capacities, the dependence of volume with temperature and the prediction of vibrational spectra, such as IR and neutron spectroscopies. Codes that perform such periodic structure energy minimisation using pair potential models include METAPOCS, THBREL and GULP (Table 4.1). All have been used successfully to model framework structures. 

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