The constant force continuous molecular dynamics for potentials with multiple discontinuities.

Abstract

In this work, we present an extension of the constant force approach [P. Orea and G. Odriozola, J. Chem. Phys. 138, 214105 (2013)] to the case of potentials with multiple discontinuities. To illustrate the method, we selected the square well potential of range λ=1.5 that exhibits two discontinuities. Square well single phase properties, vapor-liquid phase diagram, and surface tension were calculated and compared with available simulation data. Besides, we analyzed the internal energies of a square well plus a square shoulder potential having three discontinuities. For both potentials, a good agreement has been found when compared with results of other simulation techniques (discontinuous molecular dynamics and Monte Carlo methods). This extension can be easily implemented to more general and efficient continuous molecular dynamics packages (HOOMD, GROMACS, NAMD, etc.).