FMO-MD: An Ab Initio-Based Molecular Dynamics of Large Systems

Fragment molecular orbital-based molecular dynamics (FMO-MD) is an ab initio molecular dynamics (MD) method that simulates the dynamics of a molecular system while considering the configuration-dependent change of the electronic structure by the FMO method.1 By taking advantage of the highly parallelizable nature of the FMO method, FMO-MD is expected to play an important role in the simulation of chemical and biochemical reactions in explicit solvation. In this section, the algorithm and implementation of the FMO-MD method are presented in detail. Also proposed is a temporary standard simulation protocol.