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compute temp/drude command

Syntax:

compute ID group-ID temp/drude 

Examples:

compute TDRUDE all temp/drude 

Description:

Define a computation that calculates the temperature based on the center-of-mass velocities of pairs of Drude cores and Drude particles, bonded by springs. This compute is designed to be used with the thermalized Drude oscillator model. Polarizable models in LAMMPS are described in this Section.

Specifically, this compute enables calculation of the temperature of the Drude particles in relative coordinates with respect to their cores.

Output info:

This compute calculates a global scalar (the temperature) and a global vector of length 6 (KE tensor), which can be accessed by indices 1-6. These values can be used by any command that uses global scalar or vector values from a compute as input. See this section for an overview of LAMMPS output options.

The scalar value calculated by this compute is "intensive". The vector are "extensive".

The scalar value will be in temperature units. The vector values will be in energy units.

Restrictions:

The number of core-Drude pairs contributing to the temperature is assumed to be constant for the duration of the run.

Related commands: none

Default: none