OpenMX Ver. 3.6 supports four molecular dynamics simulations: constant energy molecular dynamics (NVE), constant temperature molecular dynamics by a velocity scaling (NVT_VS), constant temperature molecular dynamics by a velocity scaling to be considered independenly for every atoms (NVT_VS2), and constant temperature molecular dynamics by the Nose-Hoover method (NVT_NH).

- NVE molecular dynamics
- NVT molecular dynamics by a velocity scaling
- NVT molecular dynamics by the Nose-Hoover method
- Constraint molecular dynamics
- Initial velocity
- User definition of atomic mass

2011-11-10