Abstract

Molecular dynamics (MD) methods suitable for treating anisotropic fluctuations in condensed matter are discussed. Barostats with two anisotropic factors to control the simulation cell dynamics are introduced in three MD simulation methods; constant pressure, constant surface tension, and canonical hydrostatic. To demonstrate the possibilities of these methods, calculations of two systems, one consisting of anisotropic particles and other consisting of isotropic particles, are presented.

Full Text
Paper version not known

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 call