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compute vcm/molecule command

Syntax:

compute ID group-ID vcm/molecule 

Examples:

compute 1 fluid vcm/molecule 

Description:

Define a computation that calculates the center-of-mass velocity of individual molecules. The x,y,z components of the velocity of each molecule are computed. This is calcualted by summing mass*velocity for each atom in the molecule and dividing the sum by the total mass of the molecule.

The velocity of a particular molecule is only computed if one or more of its atoms are in the specified group. Normally all atoms in the molecule should be in the group, however this is not required. LAMMPS will warn you if this is not the case. Only atoms in the group contribute to the velocity calculation for the molecule.

The ordering of per-molecule quantities produced by this compute is consistent with the ordering produced by other compute commands that generate per-molecule datums. Conceptually, the molecule IDs will be in ascending order for any molecule with one or more of its atoms in the specified group.

Output info:

This compute calculates a global array where the number of rows = Nmolecules and the number of columns = 3 for the vx,vy,vz components of the center-of-mass velocity of each molecule. These values can be accessed by any command that uses global array values from a compute as input. See Section_howto 15 for an overview of LAMMPS output options.

The array values are "intensive". The array values will be in distance units.

Restrictions: none

Related commands:

compute atom/molecule

Default: none