Equilibration between Translational and Rotational Modes in Molecular Dynamics Simulations of Rigid Water Requires a Smaller Integration Time-Step Than Often Used

Dilipkumar N. Asthagiri, Thomas L. Beck

In simulations of aqueous systems it is common to freeze the bond vibration and angle bending modes in water to allow for a longer time-step $\delta t$ for integrating the equations of m…