Open AccessOptimal Temperature Evaluation in Molecular Dynamics Simulations with a Large Time Step
Author(s) -
Jaewoon Jung,
Chigusa Kobayashi,
Yuji Sugita
Publication year - 2018
Publication title -
journal of chemical theory and computation
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 2.001
H-Index - 185
eISSN - 1549-9626
pISSN - 1549-9618
DOI - 10.1021/acs.jctc.8b00874
Subject(s) - equipartition theorem , kinetic energy , molecular dynamics , hessian matrix , physics , isothermal process , thermodynamics , mean kinetic temperature , statistical physics , chemistry , materials science , mathematics , classical mechanics , atomic physics , quantum mechanics , magnetic field
In molecular dynamics (MD) simulations, an accurate evaluation of temperature is essential for controlling temperature as well as pressure in the isothermal-isobaric conditions. According to the Tolman's equipartition theorem, all motions of all particles should share a single temperature. However, conventional temperature estimation from kinetic energy does not include Hessian terms properly, and thereby, the equipartition theorem is not satisfied with a large time step. In this paper, we show how to evaluate temperature the most accurately without increasing computational cost. We define two kinds of kinetic energies, evaluated at full- and half-time steps that underestimate or overestimate temperature, respectively. A combination of these two kinetic energies provides an optimal instantaneous temperature up to the third order of the time step. The method is tested for a one-dimensional harmonic oscillator, pure water molecules, a Bovine pancreatic trypsin inhibitor (BPTI) protein in water molecules, and a hydrated 1,2-dispalmitoyl- sn-phosphatidylcholine (DPPC) lipid bilayer in water molecules. In all tests, the optimal temperature estimator fulfills the equipartition theorem better than existing methods and reproduces well the usual physical properties for time steps up to and including 5 fs.