fix_modify AtC atom_weight command

Syntax

fix_modify <AtC fixID> atom_weight <method> <args>

  • AtC fixID = ID of fix atc instance

  • atom_weight = name of the AtC sub-command

  • method = constant or lattice or element or region or group or read_in

    • constant <group-ID> <value>: atoms in specified group are assigned the constant value given

    • lattice: volume per atom for specified lattice type (e.g. fcc) and parameter

    • element: element volume divided among atoms within element

    • region: volume per atom determined based on the atom count in the MD regions and their volumes. Note: meaningful only if atoms completely fill all the regions.

    • group: volume per atom determined based on the atom count in a group and its volume

    • node: (undocumented)

    • node_element: (undocumented)

    • read_in<filename>: list of values for atoms are read-in from specified file

Examples

fix_modify AtC atom_weight constant myatoms 11.8
fix_modify AtC atom_weight lattice
fix_modify AtC atom_weight read-in atm_wt_file.txt

Description

Command for assigning the value of atomic weights used for atomic integration in atom-continuum coupled simulations.

Restrictions

The use of the lattice option requires a lattice type and parameter is already specified.

Default

lattice