forked from lijiext/lammps
58 lines
1.9 KiB
Plaintext
58 lines
1.9 KiB
Plaintext
"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
|
|
|
|
:link(lws,http://lammps.sandia.gov)
|
|
:link(ld,Manual.html)
|
|
:link(lc,Section_commands.html#comm)
|
|
|
|
:line
|
|
|
|
change_box command :h3
|
|
|
|
[Syntax:]
|
|
|
|
change_box style :pre
|
|
|
|
style = {ortho} or {triclinic} :l
|
|
{ortho} = convert simulation box from non-orthogonal (triclinic) to orthogonal
|
|
{triclinic} = convert simulation box from orthogonal to non-orthogonal (triclinic) :pre
|
|
|
|
[Examples:]
|
|
|
|
change_box ortho
|
|
change_box triclinic :pre
|
|
|
|
[Description:]
|
|
|
|
By default LAMMPS runs a simulation in an orthogonal, axis-aligned
|
|
simulation box. LAMMPS can also run simulations in "non-orthogonal
|
|
(triclinic) simulation boxes"_Section_howto.html#4_12. A box is
|
|
defined as either orthogonal or non-orthogonal when it is created via
|
|
the "create_box"_create_box.html, "read_data"_read_data.html, or
|
|
"read_restart"_read_restart.html commands.
|
|
|
|
This command allows you to toggle the existing simulation box from
|
|
orthogonal to non-orthogonal and vice versa. For example, an initial
|
|
equilibration simulation can be run in an orthogonal box, the box can
|
|
be toggled to non-orthogonal, and then a "non-equilibrium MD (NEMD)
|
|
simulation"_Section_howto.html#4_13 can be run with deformation via
|
|
the "fix deform"_fix_deform.html command.
|
|
|
|
Note that if the simulation box is currently non-orthogonal and has
|
|
non-zero tilt in xy, yz, or xz, then it cannot be converted to an
|
|
orthogonal box.
|
|
|
|
[Restrictions:]
|
|
|
|
At the point in the input script when this command is issued, no
|
|
"dumps"_dump.html can be active, nor can a "fix
|
|
ave/spatial"_fix_ave_spatial.html or "fix deform"_fix_deform.html be
|
|
active. This is because these commands test whether the simulation
|
|
box is orthogonal when they are first issued. Note that these
|
|
commands can appear in your script before a change_box command is
|
|
issued, so long as an "undump"_undump.html or "unfix"_unfix.html
|
|
command is also used to turn them off.
|
|
|
|
[Related commands:] none
|
|
|
|
[Default:] none
|