Self-guided molecular dynamics in the isothermal-isobaric ensemble

Wataru Shinoda, Masuhiro Mikami

Research output: Contribution to journalArticlepeer-review

14 Citations (Scopus)


The self-guided molecular dynamics (SGMD) method, which was proposed recently to enhance the efficiency of conformational sampling, has been extended to the isothermal-isobaric ensemble. It was applied to the crystallization of argon fluid in a supercooled state, and verified that crystallization was considerably accelerated with a suitable parameter set for the SGMD method. The algorithm proposed here also works well in the case of pressure-induced crystallization. A series of examinations we have done elucidates the applicable targets that SGMD works effectively.

Original languageEnglish
Pages (from-to)265-272
Number of pages8
JournalChemical Physics Letters
Issue number3-4
Publication statusPublished - Feb 23 2001
Externally publishedYes

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry


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