HFF: a force field for liquid crystal molecules

Soft material simulations require an accurate representation of the intermo lecular and intramolecular potential energy surface in order to achieve rea listic predictions for their properties. The conformational potential of th e molecules has a profound effect on many properties of molecular aggregate s. This is usually a serious weakness of most commercial empirical force fi elds. In this paper we describe a force field (HFF), specifically designed for liquid crystal molecules. Intramolecular parameters an obtained from ab initio quantum mechanics calculations on model molecules which are substru ctures of liquid crystal molecules. HFF reproduces ab initio conformational energy profiles for model molecules with errors much smaller than commerci al force fields. Our focus is not on coating general purpose force fields b ut on strategies to develop reliable force fields on-demand for specific ne eds. (C) 1999 Elsevier Science B.V. All rights reserved.