Rigid-body dynamics in the isothermal-isobaric ensemble: A test on the accuracy and computational efficiency

Wataru Shinoda, Masuhiro Mikami

Research output: Contribution to journalArticlepeer-review

74 Citations (Scopus)

Abstract

We have developed a time-reversible rigid-body (rRB) molecular dynamics algorithm in the isothermal-isobaric (NPT) ensemble. The algorithm is an extension of rigid-body dynamics [Matubayasi and Nakahara, J Chem Phys 1999, 110, 3291] to the NPT ensemble on the basis of non-Hamiltonian statistical mechanics [Martyna, G. J. et al., J Chem Phys 1994, 101, 4177]. A series of MD simulations of water as well as fully hydrated lipid bilayer systems have been undertaken to investigate the accuracy and efficiency of the algorithm. The rRB algorithm was shown to be superior to the state-of-the-art constraint-dynamics algorithm SHAKE/RATTLE/ROLL, with respect to computational efficiency. However, it was revealed that both algorithms produced accurate trajectories of molecules in the NPT as well as NVT ensembles, as long as a reasonably short time step was used. A couple of multiple time-step (MTS) integration schemes were also examined. The advantage of the rRB algorithm for computational efficiency increased when the MD simulation was carried out using MTS on parallel processing computer systems; total computer time for MTS-MD of a lipid bilayer using 64 processors was reduced by about 40% using rRB instead of SHAKE/RATTLE/ROLL.

Original languageEnglish
Pages (from-to)920-930
Number of pages11
JournalJournal of Computational Chemistry
Volume24
Issue number8
DOIs
Publication statusPublished - Jun 2003
Externally publishedYes

Keywords

  • Holonomic constraint
  • Isothermal-isobaric ensemble
  • Molecular dynamics simulations
  • Rigid body
  • Time-reversible integrator

ASJC Scopus subject areas

  • Chemistry(all)
  • Computational Mathematics

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