\(\renewcommand{\AA}{\text{Å}}\)
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