Effective force fields for condensed phase systems from ab initio molecular dynamics simulation: a new method for force-matching.

摘要: A novel least-squares fitting approach is presented to obtain classical force fields from trajectory and databases produced by ab initio (e.g., Car–Parrinello) molecular dynamics (MD) simulations. The method was applied derive effective nonpolarizable three-site for liquid water at ambient conditions Car–Parrinello MD simulations in the Becke–Lee–Yang–Parr approximation electronic density functional theory. force-matching procedure includes a fit of short-ranged nonbonded forces, bonded atomic partial charges. various parameterizations field differ an enforced smooth cut-off interaction term. These were obtained data systems 32 64 H2O molecules. new developed assuming both flexible or rigid geometry. simulated structural self-diffusion properties using ...