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< title > dihedral_style hybrid command — LAMMPS documentation< / title >
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< li class = "toctree-l1" > < a class = "reference internal" href = "Section_intro.html" > 1. Introduction< / a > < / li >
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< li > dihedral_style hybrid command< / li >
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< span id = "index-0" > < / span > < h1 > dihedral_style hybrid command< a class = "headerlink" href = "#dihedral-style-hybrid-command" title = "Permalink to this headline" > ¶< / a > < / h1 >
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< h2 > Syntax< a class = "headerlink" href = "#syntax" title = "Permalink to this headline" > ¶< / a > < / h2 >
< div class = "highlight-python" > < div class = "highlight" > < pre > dihedral_style hybrid style1 style2 ...
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< li > style1,style2 = list of one or more dihedral styles< / li >
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< h2 > Examples< a class = "headerlink" href = "#examples" title = "Permalink to this headline" > ¶< / a > < / h2 >
< div class = "highlight-python" > < div class = "highlight" > < pre > dihedral_style hybrid harmonic helix
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dihedral_coeff 1 harmonic 6.0 1 3
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dihedral_coeff 2* helix 10 10 10
< / pre > < / div >
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< div class = "section" id = "description" >
< h2 > Description< a class = "headerlink" href = "#description" title = "Permalink to this headline" > ¶< / a > < / h2 >
< p > The < em > hybrid< / em > style enables the use of multiple dihedral styles in one
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simulation. An dihedral style is assigned to each dihedral type. For
example, dihedrals in a polymer flow (of dihedral type 1) could be
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computed with a < em > harmonic< / em > potential and dihedrals in the wall
boundary (of dihedral type 2) could be computed with a < em > helix< / em >
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potential. The assignment of dihedral type to style is made via the
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< a class = "reference internal" href = "dihedral_coeff.html" > < em > dihedral_coeff< / em > < / a > command or in the data file.< / p >
< p > In the dihedral_coeff commands, the name of a dihedral style must be
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added after the dihedral type, with the remaining coefficients being
those appropriate to that style. In the example above, the 2
dihedral_coeff commands set dihedrals of dihedral type 1 to be
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computed with a < em > harmonic< / em > potential with coefficients 6.0, 1, 3 for
K, d, n. All other dihedral types (2-N) are computed with a < em > helix< / em >
potential with coefficients 10, 10, 10 for A, B, C.< / p >
< p > If dihedral coefficients are specified in the data file read via the
< a class = "reference internal" href = "read_data.html" > < em > read_data< / em > < / a > command, then the same rule applies.
E.g. “ harmonic” or “ helix” , must be added after the dihedral type, for
each line in the “ Dihedral Coeffs” section, e.g.< / p >
< div class = "highlight-python" > < div class = "highlight" > < pre > Dihedral Coeffs
< / pre > < / div >
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< div class = "highlight-python" > < div class = "highlight" > < pre > 1 harmonic 6.0 1 3
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2 helix 10 10 10
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...
< / pre > < / div >
< / div >
< p > If < em > class2< / em > is one of the dihedral hybrid styles, the same rule holds
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for specifying additional AngleTorsion (and EndBondTorsion, etc)
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coefficients either via the input script or in the data file.
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I.e. < em > class2< / em > must be added to each line after the dihedral type. For
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lines in the AngleTorsion (or EndBondTorsion, etc) section of the data
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file for dihedral types that are not < em > class2< / em > , you must use an
dihedral style of < em > skip< / em > as a placeholder, e.g.< / p >
< div class = "highlight-python" > < div class = "highlight" > < pre > AngleTorsion Coeffs
< / pre > < / div >
< / div >
< div class = "highlight-python" > < div class = "highlight" > < pre > 1 skip
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2 class2 1.0 1.0 1.0 3.0 3.0 3.0 30.0 50.0
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...
< / pre > < / div >
< / div >
< p > Note that it is not necessary to use the dihedral style < em > skip< / em > in the
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input script, since AngleTorsion (or EndBondTorsion, etc) coefficients
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need not be specified at all for dihedral types that are not < em > class2< / em > .< / p >
< p > A dihedral style of < em > none< / em > with no additional coefficients can be used
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in place of a dihedral style, either in a input script dihedral_coeff
command or in the data file, if you desire to turn off interactions
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for specific dihedral types.< / p >
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< div class = "section" id = "restrictions" >
< h2 > Restrictions< a class = "headerlink" href = "#restrictions" title = "Permalink to this headline" > ¶< / a > < / h2 >
< p > This dihedral style can only be used if LAMMPS was built with the
MOLECULE package (which it is by default). See the < a class = "reference internal" href = "Section_start.html#start-3" > < span > Making LAMMPS< / span > < / a > section for more info on packages.< / p >
< p > Unlike other dihedral styles, the hybrid dihedral style does not store
dihedral coefficient info for individual sub-styles in a < a class = "reference internal" href = "restart.html" > < em > binary restart files< / em > < / a > . Thus when retarting a simulation from a
restart file, you need to re-specify dihedral_coeff commands.< / p >
< / div >
< div class = "section" id = "related-commands" >
< h2 > Related commands< a class = "headerlink" href = "#related-commands" title = "Permalink to this headline" > ¶< / a > < / h2 >
< p > < a class = "reference internal" href = "dihedral_coeff.html" > < em > dihedral_coeff< / em > < / a > < / p >
< p > < strong > Default:< / strong > none< / p >
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