The multiple time step r-RESPA procedure and polarizable potentials based on induced dipole moments

Abstract

In the present study, we present an accelerating scheme based on the reversible multiple time step r-RESPA method to be used in molecular dynamics simulations with polarizable potentials based on induced dipole moments. Even if the induced dipoles are estimated with an iterative self-consistent procedure, this scheme significantly reduces the CPU time needed to perform a molecular dynamics simulation, up to a factor 2, as compared to the Car–Parrinello method where additional dynamical variables are introduced for the treatment of the induced dipoles. The tests show that stable and reliable molecular dynamics trajectories can be generated with that scheme, and that the physical properties derived from the trajectories are equivalent to those computed with the classical all atom iterative approach and the Car–Parrinello one.

Acknowledgement

Dr M. Marchi, of the French Atomic Agency, is here greatly acknowledged for helpful discussions. A referee of a previous version of this work is also greatly acknowledged for his helpful suggestions.