Design of a reaction field using a linear‐combination‐based isotropic periodic sum method

Abstract

In our previous study (Takahashi et al., J. Chem. Theory Comput. 2012, 8, 4503), we developed the linear-combination-based isotropic periodic sum (LIPS) method. The LIPS method is based on the extended isotropic periodic sum theory that produces a ubiquitous interaction potential function to estimate homogeneous and heterogeneous systems. The LIPS theory also provides the procedure to design a periodic reaction field. To demonstrate this, in the present work, a novel reaction field of the LIPS method was developed. The novel reaction field was labeled LIPS-SW, because it provides an interaction potential function with a shape that resembles that of the switch function method. To evaluate the ability of the LIPS-SW method to describe in homogeneous and heterogeneous systems, we carried out molecular dynamics (MD) simulations of bulk water and water-vapor interfacial systems using the LIPS-SW method. The results of these simulations show that the LIPS-SW method gives higher accuracy than the conventional interaction potential function of the LIPS method. The accuracy of simulating water-vapor interfacial systems was greatly improved, while that of bulk water systems was maintained using the LIPS-SW method. We conclude that the LIPS-SW method shows great potential for high-accuracy, high-performance computing to allow large scale MD simulations. © 2014 Wiley Periodicals, Inc.