Discretization errors in molecular dynamics simulations with deterministic and stochastic thermostats

Journal Article · Fri Dec 10 04:00:00 EST 2010 · Journal of Computational Physics

DOI:https://doi.org/10.1016/j.jcp.2010.09.004· OSTI ID:21418122

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 (Nose-Hoover and Nose-Poincare) 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.

• OSTI ID: 21418122
• Journal Information: Journal of Computational Physics, Journal Name: Journal of Computational Physics Journal Issue: 24 Vol. 229; ISSN JCTPAH; ISSN 0021-9991
• Country of Publication: United States
• Language: English

Related Subjects

97 MATHEMATICS AND COMPUTING
CALCULATION METHODS
COMPUTERIZED SIMULATION
CONTROL EQUIPMENT
DISTRIBUTION
EQUIPMENT
EXTRAPOLATION
FUNCTIONS
HYDROGEN COMPOUNDS
MATHEMATICAL SOLUTIONS
MOLECULAR DYNAMICS METHOD
NUMERICAL SOLUTION
OXYGEN COMPOUNDS
RELAXATION TIME
SIMULATION
SPATIAL DISTRIBUTION
STOCHASTIC PROCESSES
THERMOSTATS
WATER