Syntax:
compute ID group-ID force/molecule
Examples:
compute 1 fluid force/molecule
Description:
Define a computation that calculates the total force on individual molecules, as a sum over the forces on atoms in the molecule. The x,y,z components of the force on each molecule are computed.
The force on 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 force on 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, them 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 fx,fy,fz components of force on 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:
Default: none