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lammps/doc/src/dihedral_style.txt
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"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
dihedral_style command :h3
[Syntax:]
dihedral_style style :pre
style = {none} or {hybrid} or {charmm} or {class2} or {harmonic} or {helix} or \
{multi/harmonic} or {opls} :ul
[Examples:]
dihedral_style harmonic
dihedral_style multi/harmonic
dihedral_style hybrid harmonic charmm :pre
[Description:]
Set the formula(s) LAMMPS uses to compute dihedral interactions
between quadruplets of atoms, which remain in force for the duration
of the simulation. The list of dihedral quadruplets is read in by a
"read_data"_read_data.html or "read_restart"_read_restart.html command
from a data or restart file.
Hybrid models where dihedrals are computed using different dihedral
potentials can be setup using the {hybrid} dihedral style.
The coefficients associated with a dihedral style can be specified in
a data or restart file or via the "dihedral_coeff"_dihedral_coeff.html
command.
All dihedral potentials store their coefficient data in binary restart
files which means dihedral_style and
"dihedral_coeff"_dihedral_coeff.html commands do not need to be
re-specified in an input script that restarts a simulation. See the
"read_restart"_read_restart.html command for details on how to do
this. The one exception is that dihedral_style {hybrid} only stores
the list of sub-styles in the restart file; dihedral coefficients need
to be re-specified.
NOTE: When both a dihedral and pair style is defined, the
"special_bonds"_special_bonds.html command often needs to be used to
turn off (or weight) the pairwise interaction that would otherwise
exist between 4 bonded atoms.
In the formulas listed for each dihedral style, {phi} is the torsional
angle defined by the quadruplet of atoms. This angle has a sign
convention as shown in this diagram:
:c,image(Eqs/dihedral_sign.jpg)
where the I,J,K,L ordering of the 4 atoms that define the dihedral
is from left to right.
This sign convention effects several of the dihedral styles listed
below (e.g. charmm, helix) in the sense that the energy formula
depends on the sign of phi, which may be reflected in the value of the
coefficients you specify.
NOTE: When comparing the formulas and coefficients for various LAMMPS
dihedral styles with dihedral equations defined by other force fields,
note that some force field implementations divide/multiply the energy
prefactor {K} by the multiple number of torsions that contain the J-K
bond in an I-J-K-L torsion. LAMMPS does not do this, i.e. the listed
dihedral equation applies to each individual dihedral. Thus you need
to define {K} appropriately via the
"dihedral_coeff"_dihedral_coeff.html command to account for this
difference if necessary.
:line
Here is an alphabetic list of dihedral styles defined in LAMMPS. Click on
the style to display the formula it computes and coefficients
specified by the associated "dihedral_coeff"_dihedral_coeff.html command.
Note that there are also additional dihedral styles submitted by users
which are included in the LAMMPS distribution. The list of these with
links to the individual styles are given in the dihedral section of
"this page"_Section_commands.html#cmd_5.
"dihedral_style none"_dihedral_none.html - turn off dihedral interactions
"dihedral_style zero"_dihedral_zero.html - topology but no interactions
"dihedral_style hybrid"_dihedral_hybrid.html - define multiple styles of dihedral interactions :ul
"dihedral_style charmm"_dihedral_charmm.html - CHARMM dihedral
"dihedral_style class2"_dihedral_class2.html - COMPASS (class 2) dihedral
"dihedral_style harmonic"_dihedral_harmonic.html - harmonic dihedral
"dihedral_style helix"_dihedral_helix.html - helix dihedral
"dihedral_style multi/harmonic"_dihedral_multi_harmonic.html - multi-harmonic dihedral
"dihedral_style opls"_dihedral_opls.html - OPLS dihedral :ul
:line
[Restrictions:]
Dihedral styles can only be set for atom styles that allow dihedrals
to be defined.
Most dihedral styles are part of the MOLECULE package. They are only
enabled if LAMMPS was built with that package. See the "Making
LAMMPS"_Section_start.html#start_3 section for more info on packages.
The doc pages for individual dihedral potentials tell if it is part of
a package.
[Related commands:]
"dihedral_coeff"_dihedral_coeff.html
[Default:]
dihedral_style none
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