Self-guided molecular dynamics in the isothermal–isobaric ensemble

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.