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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11122 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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2013-12-17 15:12:58 +00:00
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47
doc/create_box.txt
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@ -10,14 +10,26 @@ create_box command :h3
[Syntax:]
create_box N region-ID :pre
create_box N region-ID keyword value ... :pre
N = # of atom types to use in this simulation
region-ID = ID of region to use as simulation domain :ul
N = # of atom types to use in this simulation :ulb,l
region-ID = ID of region to use as simulation domain :l
zero or more keyword/value pairs may be appended :l
keyword = {bond types} or {angle types} or {dihedral types} or {improper types} or {extra bond per atom} or {extra angle per atom} or {extra dihedral per atom} or {extra improper per atom} :l
{bond types} value = # of bond types
{angle types} value = # of angle types
{dihedral types} value = # of dihedral types
{improper types} value = # of improper types
{extra bond per atom} value = # of bonds per atom
{extra angle per atom} value = # of angles per atom
{extra dihedral per atom} value = # of dihedrals per atom
{extra improper per atom} value = # of impropers per atom :pre
:ule
[Examples:]
create_box 2 mybox :pre
create_box 2 mybox
create_box 2 mybox "bond types" 2 "extra bond per atom" 1 :pre
[Description:]
@ -81,6 +93,30 @@ boundary conditions (see the "boundary"_boundary.html command), a huge
(mostly empty) box may cause a parallel simulation to lose atoms the
first time that LAMMPS shrink-wraps the box around the atoms.
:line
The optional keywords can be used to create a system that allows for
bond (angle, dihedral, improper) interactions to be added later,
similar to the way they would be specified in a data file. Note that
if these keywords are not used, then the create_box command creates an
atomic (non-molecular) simulation that does not allow bonds between
pairs of atoms to be defined or a "bond potential"_bond_style.html to
be specified.
As an example, see the examples/deposit/in.deposit.mol script, which
deposits molecules onto a substrate. Initially there are no molecules
in the system, but they are added later by the "fix
deposit"_fix_deposit.html command. The create_box command is used in
the script with the "bond types" and "extra bond per atom" keywords to
allow molecules with bonds to be later added to the system.
The keywords that can be specified are listed above. Note that each
is a multi-word keyword which must be specified as a single argument.
This means the keyword must be enclosed in quotes, as in the example
above.
:line
[Restrictions:]
An "atom_style"_atom_style.html and "region"_region.html must have
@ -88,6 +124,7 @@ been previously defined to use this command.
[Related commands:]
"create_atoms"_create_atoms.html, "region"_region.html
"read_data"_read_data.html, "create_atoms"_create_atoms.html,
"region"_region.html
[Default:] none