| 摘要 |
<p>A general procedure is presented to derive force field parameters for molecules in the crystalline state on a case by case basis. The force field parameters are fitted to accurate energies and forces generated by means of a hybrid method that combines DFT calculations with an empirical van der Waals correction. The mathematical structure of the force field, the generation of reference data, the choice of the figure of merit, the optimization algorithm and the parameter refinement strategy are discussed in detail.</p> |
