Discretization errors in molecular dynamics simulations with deterministic and stochastic thermostats
arXiv:1412.7067 · doi:10.1016/j.jcp.2010.09.004
Abstract
We investigate the influence of numerical discretization errors on computed averages in a molecular dynamics simulation of TIP4P liquid water at 300 K coupled to different deterministic (Nosé-Hoover and Nosé-Poincaré) and stochastic (Langevin) thermostats. We propose a couple of simple practical approaches to estimating such errors and taking them into account when computing the averages. We show that it is possible to obtain accurate measurements of various system quantities using step sizes of up to 70% of the stability threshold of the integrator, which for the system of TIP4P liquid water at 300 K corresponds to the step size of about 7 fs.
This is an updated version of the article published in [J. Comput. Phys. 229 (2010) 9323-9346], which corrects the error where results for the inverse Debye relaxation time were mis-labeled as 'Debye relaxation time', as well as other minor corrections. (25 pages, 11 figures, 11 tables)
References in corpus (1)
Cited by in corpus (5)
- New Langevin and Gradient Thermostats for Rigid Body Dynamics
- Is it possible to overheat ice? The activated melting of TIP4P/Ice at solid-vapor coexistence
- Refinement of Thermostated Molecular Dynamics Using Backward Error Analysis
- An efficient time-stepping scheme for ab initio molecular dynamics simulations
- Effects of Structural Inhomogeneity on Equilibration Processes in Langevin Dynamics