
arXiv: 1512.03335
handle: 20.500.11824/315
We introduce a new Adaptive Integration Approach (AIA) to be used in a wide range of molecular simulations. Given a simulation problem and a step size, the method automatically chooses the optimal scheme out of an available family of numerical integrators. Although we focus on two-stage splitting integrators, the idea may be used with more general families. In each instance, the system-specific integrating scheme identified by our approach is optimal in the sense that it provides the best conservation of energy for harmonic forces. The AIA method has been implemented in the BCAM-modified GROMACS software package. Numerical tests in molecular dynamics and hybrid Monte Carlo simulations of constrained and unconstrained physical systems show that the method successfully realises the fail-safe strategy. In all experiments, and for each of the criteria employed, the AIA is at least as good as, and often significantly outperforms the standard Verlet scheme, as well as fixed parameter, optimized two-stage integrators. In particular, the sampling efficiency found in simulations using the AIA is up to 5 times better than the one achieved with other tested schemes.
Hamilton's equations, multi-stage integrators, GROMACS, FOS: Physical sciences, hybrid Monte Carlo, adaptive integration, Molecular dynamics, Numerical methods for Hamiltonian systems including symplectic integrators, Velocity Verlet, Multi-stage integrators, FOS: Mathematics, Mathematics - Numerical Analysis, velocity Verlet, Monte Carlo methods, Hybrid Monte Carlo, Numerical Analysis (math.NA), Computational Physics (physics.comp-ph), Adaptive integration, molecular dynamics, Physics - Computational Physics
Hamilton's equations, multi-stage integrators, GROMACS, FOS: Physical sciences, hybrid Monte Carlo, adaptive integration, Molecular dynamics, Numerical methods for Hamiltonian systems including symplectic integrators, Velocity Verlet, Multi-stage integrators, FOS: Mathematics, Mathematics - Numerical Analysis, velocity Verlet, Monte Carlo methods, Hybrid Monte Carlo, Numerical Analysis (math.NA), Computational Physics (physics.comp-ph), Adaptive integration, molecular dynamics, Physics - Computational Physics
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