forked from lijiext/lammps
70 lines
2.3 KiB
Plaintext
70 lines
2.3 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
|
|
|
|
compute dihedral/local command :h3
|
|
|
|
[Syntax:]
|
|
|
|
compute ID group-ID dihedral/local input1 input2 ... :pre
|
|
|
|
ID, group-ID are documented in "compute"_compute.html command :ulb,l
|
|
dihedral/local = style name of this compute command :l
|
|
one or more keywords may be appended :l
|
|
keyword = {phi} :l
|
|
{phi} = tabulate dihedral angles :pre
|
|
:ule
|
|
|
|
[Examples:]
|
|
|
|
compute 1 all dihedral/local phi :pre
|
|
|
|
[Description:]
|
|
|
|
Define a computation that calculates properties of individual dihedral
|
|
interactions. The number of datums generated, aggregated across all
|
|
processors, equals the number of angles in the system, modified by the
|
|
group parameter as explained below.
|
|
|
|
The local data stored by this command is generated by looping over all
|
|
the atoms owned on a processor and their dihedrals. A dihedral will
|
|
only be included if all 4 atoms in the dihedral are in the specified
|
|
compute group.
|
|
|
|
Note that as atoms migrate from processor to processor, there will be
|
|
no consistent ordering of the entries within the local vector or array
|
|
from one timestep to the next. The only consistency that is
|
|
guaranteed is that the ordering on a particular timestep will be the
|
|
same for local vectors or arrays generated by other compute commands.
|
|
For example, dihedral output from the "compute
|
|
property/local"_compute_property_local.html command can be combined
|
|
with data from this command and output by the "dump local"_dump.html
|
|
command in a consistent way.
|
|
|
|
[Output info:]
|
|
|
|
This compute calculates a local vector or local array depending on the
|
|
number of keywords. The length of the vector or number of rows in the
|
|
array is the number of dihedrals. If a single keyword is specified, a
|
|
local vector is produced. If two or more keywords are specified, a
|
|
local array is produced where the number of columns = the number of
|
|
keywords. The vector or array can be accessed by any command that
|
|
uses local values from a compute as input. See "this
|
|
section"_Section_howto.html#howto_15 for an overview of LAMMPS output
|
|
options.
|
|
|
|
The output for {phi} will be in degrees.
|
|
|
|
[Restrictions:] none
|
|
|
|
[Related commands:]
|
|
|
|
"dump local"_dump.html, "compute
|
|
property/local"_compute_property_local.html
|
|
|
|
[Default:] none
|