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< title > angle_coeff command — LAMMPS 15 May 2015 version documentation< / title >
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< li > angle_coeff command< / li >
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< span id = "index-0" > < / span > < h1 > angle_coeff command< a class = "headerlink" href = "#angle-coeff-command" title = "Permalink to this headline" > ¶< / a > < / h1 >
< div class = "section" id = "syntax" >
< h2 > Syntax< a class = "headerlink" href = "#syntax" title = "Permalink to this headline" > ¶< / a > < / h2 >
< div class = "highlight-python" > < div class = "highlight" > < pre > angle_coeff N args
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< li > N = angle type (see asterisk form below)< / li >
< li > args = coefficients for one or more angle types< / 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 > angle_coeff 1 300.0 107.0
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angle_coeff * 5.0
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angle_coeff 2*10 5.0
< / 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 > Specify the angle force field coefficients for one or more angle types.
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The number and meaning of the coefficients depends on the angle style.
Angle coefficients can also be set in the data file read by the
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< a class = "reference internal" href = "read_data.html" > < em > read_data< / em > < / a > command or in a restart file.< / p >
< p > N can be specified in one of two ways. An explicit numeric value can
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be used, as in the 1st example above. Or a wild-card asterisk can be
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used to set the coefficients for multiple angle types. This takes the
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form “ *” or “ < em > n” or “ n< / em > ” or “ m*n” . If N = the number of angle types,
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then an asterisk with no numeric values means all types from 1 to N. A
leading asterisk means all types from 1 to n (inclusive). A trailing
asterisk means all types from n to N (inclusive). A middle asterisk
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means all types from m to n (inclusive).< / p >
< p > Note that using an angle_coeff command can override a previous setting
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for the same angle type. For example, these commands set the coeffs
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for all angle types, then overwrite the coeffs for just angle type 2:< / p >
< div class = "highlight-python" > < div class = "highlight" > < pre > angle_coeff * 200.0 107.0 1.2
angle_coeff 2 50.0 107.0
< / pre > < / div >
< / div >
< p > A line in a data file that specifies angle coefficients uses the exact
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same format as the arguments of the angle_coeff command in an input
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script, except that wild-card asterisks should not be used since
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coefficients for all N types must be listed in the file. For example,
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under the “ Angle Coeffs” section of a data file, the line that
corresponds to the 1st example above would be listed as< / p >
< div class = "highlight-python" > < div class = "highlight" > < pre > 1 300.0 107.0
< / pre > < / div >
< / div >
< p > The < a class = "reference internal" href = "angle_class2.html" > < em > angle_style class2< / em > < / a > is an exception to this
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rule, in that an additional argument is used in the input script to
allow specification of the cross-term coefficients. See its
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doc page for details.< / p >
< hr class = "docutils" / >
< p > Here is an alphabetic list of angle styles defined in LAMMPS. Click on
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the style to display the formula it computes and coefficients
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specified by the associated < a class = "reference internal" href = "" > < em > angle_coeff< / em > < / a > command.< / p >
< p > Note that there are also additional angle styles submitted by users
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which are included in the LAMMPS distribution. The list of these with
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links to the individual styles are given in the angle section of < a class = "reference internal" href = "Section_commands.html#cmd-5" > < span > this page< / span > < / a > .< / p >
< ul class = "simple" >
< li > < a class = "reference internal" href = "angle_none.html" > < em > angle_style none< / em > < / a > - turn off angle interactions< / li >
< li > < a class = "reference internal" href = "angle_hybrid.html" > < em > angle_style hybrid< / em > < / a > - define multiple styles of angle interactions< / li >
< li > < a class = "reference internal" href = "angle_charmm.html" > < em > angle_style charmm< / em > < / a > - CHARMM angle< / li >
< li > < a class = "reference internal" href = "angle_class2.html" > < em > angle_style class2< / em > < / a > - COMPASS (class 2) angle< / li >
< li > < a class = "reference internal" href = "angle_cosine.html" > < em > angle_style cosine< / em > < / a > - cosine angle potential< / li >
< li > < a class = "reference internal" href = "angle_cosine_delta.html" > < em > angle_style cosine/delta< / em > < / a > - difference of cosines angle potential< / li >
< li > < a class = "reference internal" href = "angle_cosine_periodic.html" > < em > angle_style cosine/periodic< / em > < / a > - DREIDING angle< / li >
< li > < a class = "reference internal" href = "angle_cosine_squared.html" > < em > angle_style cosine/squared< / em > < / a > - cosine squared angle potential< / li >
< li > < a class = "reference internal" href = "angle_harmonic.html" > < em > angle_style harmonic< / em > < / a > - harmonic angle< / li >
< li > < a class = "reference internal" href = "angle_table.html" > < em > angle_style table< / em > < / a > - tabulated by angle< / li >
< / ul >
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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 command must come after the simulation box is defined by a
< a class = "reference internal" href = "read_data.html" > < em > read_data< / em > < / a > , < a class = "reference internal" href = "read_restart.html" > < em > read_restart< / em > < / a > , or
< a class = "reference internal" href = "create_box.html" > < em > create_box< / em > < / a > command.< / p >
< p > An angle style must be defined before any angle coefficients are
set, either in the input script or in a data file.< / 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 = "angle_style.html" > < em > angle_style< / em > < / a > < / p >
< p > < strong > Default:< / strong > none< / p >
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