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Molecular dynamics

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).

Subsections

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