Molecular dynamics

OpenMX Ver. 3.9 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).

Each of the molecular dynamics simulations will be explained in the following subsections:

Subsections

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