A random batch Ewald method for charged particles in the isothermal–isobaric ensemble
A random batch Ewald method for charged particles in the isothermal–isobaric ensemble
We develop an accurate, highly efficient, and scalable random batch Ewald (RBE) method to conduct molecular dynamics simulations in the isothermal–isobaric ensemble (the NPT ensemble) for charged particles in a periodic box. After discretizing the Langevin equations of motion derived using suitable Lagrangians, the RBE method builds the mini-batch strategy …