pyiron_atomistics.thermodynamics.interfacemethod.half_velocity

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pyiron_atomistics.thermodynamics.interfacemethod.half_velocity#

pyiron_atomistics.thermodynamics.interfacemethod.half_velocity(job, temperature)[source]#

Rather than setting twice the kinetic energy at the beginning of a molecular dynamics simulation reduce the velocity to half the initial velocity. This is required to continue MD claculation.

Parameters:

  • job (LAMMPS) – Lammps job object

  • temperature (float) – Temperature of the molecular dynamics calculation in K

Returns:

Return updated job object

Return type:

LAMMPS

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