Reconsidering Dispersion Potentials: Reduced Cutoffs in Mesh-Based Ewald Solvers Can Be Faster Than Truncation.

摘要: Long-range dispersion interactions have a critical influence on physical quantities in simulations of inhomogeneous systems. However, the perceived computational overhead long-range solvers has until recently discouraged their implementation molecular dynamics packages. Here, we demonstrate that reducing cutoff radius for local introduced particle–particle particle−mesh (PPPM) method [Isele-Holder et al., J. Chem. Phys., 2012, 137, 174107] can actually often be faster than truncating interactions. In addition, because all are incorporated, inaccuracies arise from potential avoided. Simulations using PPPM or other mesh Ewald provide results more accurately and efficiently truncate The use mesh-based approaches is now viable alternative containing dispersio...