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< CENTER > < A HREF = "http://lammps.sandia.gov" > LAMMPS WWW Site< / A > - < A HREF = "Manual.html" > LAMMPS Documentation< / A > - < A HREF = "Section_commands.html#comm" > LAMMPS Commands< / A >
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< HR >
< H3 > dihedral_style command
< / H3 >
< P > < B > Syntax:< / B >
< / P >
< PRE > dihedral_style style
< / PRE >
< UL > < LI > style = < I > none< / I > or < I > hybrid< / I > or < I > charmm< / I > or < I > class2< / I > or < I > harmonic< / I > or < I > helix< / I > or < I > multi/harmonic< / I > or < I > opls< / I >
< / UL >
< P > < B > Examples:< / B >
< / P >
< PRE > dihedral_style harmonic
dihedral_style multi/harmonic
dihedral_style hybrid harmonic charmm
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< P > < B > Description:< / B >
< / P >
< P > 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
< A HREF = "read_data.html" > read_data< / A > or < A HREF = "read_restart.html" > read_restart< / A > command
from a data or restart file.
< / P >
< P > Hybrid models where dihedrals are computed using different dihedral
potentials can be setup using the < I > hybrid< / I > dihedral style.
< / P >
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< P > The coefficients associated with a dihedral style can be specified in
a data or restart file or via the < A HREF = "dihedral_coeff.html" > dihedral_coeff< / A >
command.
< / P >
< P > All dihedral potentials store their coefficient data in binary restart
files which means dihedral_style and
< A HREF = "dihedral_coeff.html" > dihedral_coeff< / A > commands do not need to be
re-specified in an input script that restarts a simulation. See the
< A HREF = "read_restart.html" > read_restart< / A > command for details on how to do
this. The one exception is that dihedral_style < I > hybrid< / I > only stores
the list of sub-styles in the restart file; dihedral coefficients need
to be re-specified.
< / P >
< P > IMPORTANT NOTE: When both a dihedral and pair style is defined, the
< A HREF = "special_bonds.html" > special_bonds< / A > command often needs to be used to
turn off (or weight) the pairwise interaction that would otherwise
exist between 4 bonded atoms.
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< / P >
< P > In the formulas listed for each dihedral style, < I > phi< / I > is the torsional
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angle defined by the quadruplet of atoms. This angle has a sign
convention as shown in this diagram:
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< / P >
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< CENTER > < IMG SRC = "Eqs/dihedral_sign.jpg" >
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< P > where the I,J,K,L ordering of the 4 atoms that define the dihedral
is from left to right.
< / P >
< P > 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.
< / P >
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< P > IMPORTANT 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 < I > K< / I > 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 < I > K< / I > appropriately via
the < A HREF = "dihedral_coeff.html" > dihedral_coeff< / A > command to account for this
difference if necessary.
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< / P >
< HR >
< P > Here is an alphabetic list of dihedral styles defined in LAMMPS. Click on
the style to display the formula it computes and coefficients
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specified by the associated < A HREF = "dihedral_coeff.html" > dihedral_coeff< / A > command.
< / P >
< P > 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
< A HREF = "Section_commands.html#cmd_5" > this page< / A > .
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< / P >
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< UL > < LI > < A HREF = "dihedral_none.html" > dihedral_style none< / A > - turn off dihedral interactions
< LI > < A HREF = "dihedral_hybrid.html" > dihedral_style hybrid< / A > - define multiple styles of dihedral interactions
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< / UL >
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< UL > < LI > < A HREF = "dihedral_charmm.html" > dihedral_style charmm< / A > - CHARMM dihedral
< LI > < A HREF = "dihedral_class2.html" > dihedral_style class2< / A > - COMPASS (class 2) dihedral
< LI > < A HREF = "dihedral_harmonic.html" > dihedral_style harmonic< / A > - harmonic dihedral
< LI > < A HREF = "dihedral_helix.html" > dihedral_style helix< / A > - helix dihedral
< LI > < A HREF = "dihedral_multi_harmonic.html" > dihedral_style multi/harmonic< / A > - multi-harmonic dihedral
< LI > < A HREF = "dihedral_opls.html" > dihedral_style opls< / A > - OPLS dihedral
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< / UL >
< HR >
< P > < B > Restrictions:< / B >
< / P >
< P > Dihedral styles can only be set for atom styles that allow dihedrals
to be defined.
< / P >
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< P > Most dihedral styles are part of the MOLECULE package. They are only
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enabled if LAMMPS was built with that package. See the < A HREF = "Section_start.html#start_3" > Making
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LAMMPS< / A > section for more info on packages.
The doc pages for individual dihedral potentials tell if it is part of
a package.
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< / P >
< P > < B > Related commands:< / B >
< / P >
< P > < A HREF = "dihedral_coeff.html" > dihedral_coeff< / A >
< / P >
< P > < B > Default:< / B >
< / P >
< P > dihedral_style none
< / P >
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