Fluctuating charge normal modes: An algorithm for implementing molecular dynamics simulations with polarizable potentials

Abstract A new method for performing molecular dynamics simulations with fluctuating charge polarizable potentials is introduced. In fluctuating charge models, polarizability is treated by allowing the partial charges to be variables, with values that are coupled to charges on the same molecule as well as those on other molecules. The charges can be efficiently propagated in a molecular dynamics simulation using extended Lagrangian dynamics. By making a coordinate change from the charge variables to a set of normal mode charge coordinates for each molecule, a new method is constructed in which the normal mode charge variables uncouple from those on the same molecule. The method is applied to the TIP4P‐FQ model of water and compared to other methods for implementing the dynamics. The methods are compared using different molecular dynamics time steps. © 2005 Wiley Periodicals, Inc. J Comput Chem 26: 699–707, 2005