Syntax:
set group-ID style value
Examples:
set solvent atom 2 set edge bond 4 set half charge 0.5
Description:
Set an attribute for atoms in the group. Since these attributes are assigned by the read_data, read_restart or create_atoms commands, this command changes those assignments. This can be useful for altering pairwise and molecular force interactions, since force-field coefficients are defined in terms of types. It can also be used to change the labeling of atoms when they are output in dump files.
For style atom, the atom type of all atoms in the group is changed to the specified value from 1 to ntypes. Note that ntypes must be within the range the simulation was initialized for. The maximum number of types is set by the create_box command or the atom types field in the header of the data file read by the read_data command.
For style bond, angle, dihedral, or improper, the bond type (angle type, etc) of all bonds (angles, etc) of atoms in the group is changed to the specified value from 1 to nbondtypes (angletypes, etc). All atoms in the bond (angle, etc) must be in the group in order for the change to be made. The maximum number of types is set by the bond types (angle types, etc) field in the header of the data file.
For style charge, the charge of each atom in the group is set to the specified value.
For style dipole, the specified value is used as a random number seed. The dipole moment of each atom in the group is set to a random orientation with a magnitude determined by the dipole command setting for that atom type.
Restrictions:
This command requires inter-processor communication to coordinate the setting of bond types (angle types, etc). This means that pairwise force cutoffs must be already be set before using this command, so that each processor can acquire the correct atoms. This is not necessary to reset atom types.
Related commands:
create_box, create_atoms, read_data
Default: none