IMD |
InteractionsIMD supports a large variety of different (mostly short range) effective potentials. Some of these potentials are defined by tabulated functions read from a potential file, others are defined analytically by parameters read from the parameter file. The potentials supported include central pair potentials, Embedded Atom Method (EAM) potentials for metals, Modified EAM (MEAM) potentials, different covalent potentials, notably Tersoff, Stillinger-Weber (analytic and tabulated), Zhou-Wadley (analytic and tabulated), and Keating potentials, Coulomb and shell model potentials for ionic solids, and Gay-Berne potentials for nematic liquid crystals. Since the computation of the forces is the most time-critical part of a molecular dynamics simulation, support for each type of interaction has to be enabled explicitly by a compilation option. If no interaction type is specified, central pair potentials are assumed by default. Different interaction types can be combined with each other, by enabling more than one type of interaction. Their contributions are then just added. This is still somewhat experimental, and there are some restrictions. Here are some guidelines:
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