Abstract
Detailed algorithms of two Markov chain methods — MC2 and MC2R — for the canonical ensemble simulation are presented. The methods are compared with the Metropolis Monte Carlo (MMC) method and the molecular dynamics method. For equilibrium states the algorithm MC2R is more efficient than the algorithm MMC. The molecular dynamics method allows larger average displacements of atoms per time step than the Markov chain methods. The algorithm MC2 can also work very efficiently as an algorithm for minimizing the total potential energy of the system.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
