We introduce ForceBalance, a method and free software package for systematic force field optimization with the ability to parameterize a wide variety of functional forms using flexible combinations of reference data. We outline several important challenges in force field development and how they are addressed in ForceBalance, and present an example calculation where these methods are applied to develop a highly accurate polarizable water model.
|Lee-Ping Wang, Jiahao Chen and Troy Van Voorhis. "Systematic parameterization of polarizable force fields from quantum chemistry data." Journal of Chemical Theory and Computation (just accepted). (2012) View|
|Lee-Ping Wang and Troy Van Voorhis. "Hybrid ensembles for improved force matching." Journal of Chemical Physics 133, 231101. (2010) View|
|*** NOTE *** In the spirit of open access publishing, final manuscripts are freely available for download in the "Documents" section. (9999)|