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Molecular dynamics

OpenMX Ver. 3.7 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).

Subsections

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

t-ozaki 2013-05-22