Discretization errors in molecular dynamics simulations with deterministic and stochastic thermostats
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 (Nos\'e-Hoover and Nos\'e-Poincar\'e) 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.
Keywords
Cite
@article{arxiv.1412.7067,
title = {Discretization errors in molecular dynamics simulations with deterministic and stochastic thermostats},
author = {Ruslan L. Davidchack},
journal= {arXiv preprint arXiv:1412.7067},
year = {2014}
}
Comments
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)