Molecular Dynamics at Constant Pressure: Allowing the System to Control Volume Fluctuations via a “Shell” Particle
Since most experimental observations are performed at constant temperature and pressure, the isothermal-isobaric (NPT) ensemble has been widely used in molecular simulations. Nevertheless, the NPT ensemble has only recently been placed on a rigorous foundation. The proper formulation of the NPT ense...
| Main Authors: | , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2013-09-01
|
| Series: | Entropy |
| Subjects: | |
| Online Access: | http://www.mdpi.com/1099-4300/15/9/3941 |