Electrostatic properties of water models evaluated by a long-range potential based solely on the Wolf charge-neutral condition

In this Letter, we evaluate the electrostatic properties of several biologically important waters that have been coupled to general force fields and are used in biological applications, namely SPC/E, TIP4P, TIP4P-Ewald, and TIP4P/2005, with a recently developed long-range Coulomb potential based solely on the Wolf charge-neutral principle. The potential was shown previously to accurately reproduce several important electrostatic properties of biological systems. Moreover, it enables scalable computation, yielding faster calculations. The present results demonstrate that the calculated electrostatic properties of the water models based on the long-range potential agree well with those calculated by the particle mesh Ewald method.