Parametrization and validation of a force field for liquid-crystal forming molecules.

First principles density functional calculations have been carried out to determine the structures and conformational energies of a series of liquid-crystal fragment molecules. The calculations have been used to derive a molecular mechanics force field that describes a subset of commonly occurring liquid-crystal molecules. The force field has been used to carry out molecular dynamics simulations of the bulk phase for these fragment molecules. Computed densities and heats of vaporization are in good agreement with experimental data. These results should be useful in future molecular dynamics simulations of liquid-crystal systems.