OpenMX Ver. 3.8 supports five 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 independently for every atoms (NVT_VS2), constant temperature molecular dynamics by the Nose-Hoover method (NVT_NH) and a multi-heat bath molecular dynamics (NVT_VS4).

- NVE molecular dynamics
- NVT molecular dynamics by a velocity scaling
- NVT molecular dynamics by the Nose-Hoover method
- Multi-heat bath molecular dynamics
- Constraint molecular dynamics
- Initial velocity
- User definition of atomic mass
- Converting the file format: md2axsf

2016-04-03