\(\renewcommand{\AA}{\text{Å}}\)

create_bonds command

Syntax

create_bonds style args ... keyword value ...

  • style = many or single/bond or single/angle or single/dihedral or single/improper

many args = group-ID group2-ID btype rmin rmax
  group-ID = ID of first group
  group2-ID = ID of second group, bonds will be between atoms in the 2 groups
  btype = bond type of created bonds
  rmin = minimum distance between pair of atoms to bond together
  rmax = maximum distance between pair of atoms to bond together
single/bond args = btype batom1 batom2
  btype = bond type of new bond
  batom1,batom2 = atom IDs for two atoms in bond
single/angle args = atype aatom1 aatom2 aatom3
  atype = angle type of new angle
  aatom1,aatom2,aatom3 = atom IDs for three atoms in angle
single/dihedral args = dtype datom1 datom2 datom3 datom4
  dtype = dihedral type of new dihedral
  datom1,datom2,datom3,datom4 = atom IDs for four atoms in dihedral
single/improper args = itype iatom1 iatom2 iatom3 iatom4
  itype = improper type of new improper
  iatom1,iatom2,iatom3,iatom4 = atom IDs for four atoms in improper

  • zero or more keyword/value pairs may be appended

  • keyword = special

special value = yes or no

Examples

create_bonds many all all 1 1.0 1.2
create_bonds many surf solvent 3 2.0 2.4
create_bonds single/bond 1 1 2
create_bonds single/angle 5 52 98 107 special no
create_bonds single/dihedral 2 4 19 27 101
create_bonds single/improper 3 23 26 31 57

Description

Create bonds between pairs of atoms that meet a specified distance criteria. Or create a single bond, angle, dihedral or improper between 2, 3, or 4 specified atoms.

The new bond (angle, dihedral, improper) interactions will then be computed during a simulation by the bond (angle, dihedral, improper) potential defined by the bond_style, bond_coeff, angle_style, angle_coeff, dihedral_style, dihedral_coeff, improper_style, improper_coeff commands.

The many style is useful for adding bonds to a system (e.g., between nearest neighbors in a lattice of atoms) without having to enumerate all the bonds in the data file read by the read_data command.

The single styles are useful for adding bonds, angles, dihedrals, and impropers to a system incrementally, then continuing a simulation.

Note that this command does not auto-create any angle, dihedral, or improper interactions when a bond is added, nor does it auto-create any bonds when an angle, dihedral, or improper is added. It also will not auto-create any angles when a dihedral or improper is added. Thus, the flexibility of this command is limited. It can be used several times to create different types of bond at different distances, but it cannot typically auto-create all the bonds or angles or dihedrals or impropers that would normally be defined in a data file for a complex system of molecules.

Note

If the system has no bonds (angles, dihedrals, impropers) to begin with, or if more bonds per atom are being added than currently exist, then you must ensure that the number of bond types and the maximum number of bonds per atom are set to large enough values, and similarly for angles, dihedrals, impropers, and special neighbors, otherwise an error may occur when too many bonds (angles, dihedrals, impropers) are added to an atom. If the read_data command is used to define the system, these parameters can be set via its optional extra/bond/types, extra/bond/per/atom, and similar keywords to the command. If the create_box command is used to define the system, these two parameters can be set via its optional bond/types and extra/bond/per/atom arguments, and similarly for angles, dihedrals, and impropers. See the corresponding documentation pages for these two commands for details.

The many style will create bonds between pairs of atoms \(I,J\), where \(I\) is in one of the two specified groups and \(J\) is in the other. The two groups can be the same (e.g., group “all”). The created bonds will be of bond type btype, where btype must be a value between 1 and the number of bond types defined.

For a bond to be created, an \(I,J\) pair of atoms must be a distance \(D\) apart such that \(r_\text{min} \le D \le r_\text{max}\).

The following settings must have been made in an input script before the many style is used:

These settings are required so that a neighbor list can be created to search for nearby atoms. Pairs of atoms that are already bonded cannot appear in the neighbor list, to avoid creation of duplicate bonds. The neighbor list for all atom type pairs must also extend to a distance that encompasses the rmax for new bonds to create. When using periodic boundary conditions, the box length in each periodic dimension must be larger than rmax, so that no bonds are created between the system and its own periodic image.

Note

If you want to create bonds between pairs of 1–3 or 1–4 atoms in the current bond topology, then you need to use special_bonds lj 0 1 1 to ensure those pairs appear in the neighbor list. They will not appear with the default special_bonds settings, which are zero for 1–2, 1–3, and 1–4 atoms. 1–3 or 1–4 atoms are those which are two hops or three hops apart in the bond topology.

An additional requirement for this style is that your system must be ready to perform a simulation. This means, for example, that all pair_style coefficients be set via the pair_coeff command. A bond_style command and all bond coefficients must also be set, even if no bonds exist before this command is invoked. This is because the building of neighbor list requires initialization and setup of a simulation, similar to what a run command would require.

Note that you can change any of these settings after this command executes (e.g., if you wish to use long-range Coulombic interactions) via the kspace_style command for your subsequent simulation.

The single/bond style creates a single bond of type btype between two atoms with IDs batom1 and batom2. Btype must be a value between 1 and the number of bond types defined.

The single/angle style creates a single angle of type atype between three atoms with IDs aatom1, aatom2, and aatom3. The ordering of the atoms is the same as in the Angles section of a data file read by the read_data command (i.e., the three atoms are ordered linearly within the angle; the central atom is aatom2). Atype must be a value between 1 and the number of angle types defined.

The single/dihedral style creates a single dihedral of type dtype between four atoms with IDs datom1, datom2, datom3, and datom4. The ordering of the atoms is the same as in the Dihedrals section of a data file read by the read_data command. I.e. the 4 atoms are ordered linearly within the dihedral. dtype must be a value between 1 and the number of dihedral types defined.

The single/improper style creates a single improper of type itype between four atoms with IDs iatom1, iatom2, iatom3, and iatom4. The ordering of the atoms is the same as in the Impropers section of a data file read by the read_data command. I.e. the 4 atoms are ordered linearly within the improper. itype must be a value between 1 and the number of improper types defined.

The keyword special controls whether an internal list of special bonds is created after one or more bonds, or a single angle, dihedral, or improper is added to the system.

The default value is yes. A value of no cannot be used with the many style.

This is an expensive operation since the bond topology for the system must be walked to find all 1–2, 1–3, and 1–4 interactions to store in an internal list, which is used when pairwise interactions are weighted; see the special_bonds command for details.

Thus if you are adding a few bonds or a large list of angles all at the same time, by using this command repeatedly, it is more efficient to only trigger the internal list to be created once, after the last bond (or angle, or dihedral, or improper) is added:

create_bonds single/bond 5 52 98 special no
create_bonds single/bond 5 73 74 special no
...
create_bonds single/bond 5 17 386 special no
create_bonds single/bond 4 112 183 special yes

Note that you must ensure the internal list is rebuilt after the last bond (angle, dihedral, improper) is added, before performing a simulation. Otherwise, pairwise interactions will not be properly excluded or weighted. LAMMPS does not check that you have done this correctly.

Restrictions

This command cannot be used with molecular systems defined using molecule template files via the molecule and atom_style template commands.

For style many, no kspace style must be defined. Also, the rmax value must be smaller than any periodic box length and the neighbor list cutoff (largest pair cutoff plus neighbor skin).

Default

The keyword default is special = yes.