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@ -7,7 +7,6 @@
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:line
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:line
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dihedral_style table/cut command :h3
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dihedral_style table/cut command :h3
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dihedral_style table/cut/omp command :h3
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[Syntax:]
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[Syntax:]
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@ -61,9 +60,8 @@ filename
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keyword :ul
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keyword :ul
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The cutoff dihedral style uses a tabulated dihedral interaction with a
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The cutoff dihedral style uses a tabulated dihedral interaction with a
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cutoff function
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cutoff function (TODO: add image of formula here)
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:c,image(Eqs/dihedral_table_cut.jpg)
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The cutoff specifies an prefactor to the cutoff function. While this value
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The cutoff specifies an prefactor to the cutoff function. While this value
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would ordinarily equal 1 there may be situations where the value should change.
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would ordinarily equal 1 there may be situations where the value should change.
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@ -190,41 +188,17 @@ Note that one file can contain many sections, each with a tabulated
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potential. LAMMPS reads the file section by section until it finds one
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potential. LAMMPS reads the file section by section until it finds one
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that matches the specified keyword.
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that matches the specified keyword.
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:line
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Styles with a {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are
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functionally the same as the corresponding style without the suffix.
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They have been optimized to run faster, depending on your available
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hardware, as discussed in "Section_accelerate"_Section_accelerate.html
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of the manual. The accelerated styles take the same arguments and
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should produce the same results, except for round-off and precision
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issues.
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These accelerated styles are part of the GPU, USER-INTEL, KOKKOS,
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USER-OMP and OPT packages, respectively. They are only enabled if
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LAMMPS was built with those packages. See the "Making
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LAMMPS"_Section_start.html#start_3 section for more info.
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You can specify the accelerated styles explicitly in your input script
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by including their suffix, or you can use the "-suffix command-line
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switch"_Section_start.html#start_6 when you invoke LAMMPS, or you can
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use the "suffix"_suffix.html command in your input script.
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See "Section_accelerate"_Section_accelerate.html of the manual for
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more instructions on how to use the accelerated styles effectively.
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[Restrictions:]
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[Restrictions:]
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This dihedral style can only be used if LAMMPS was built with the
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This dihedral style can only be used if LAMMPS was built with the
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USER-MISC package. See the "Making LAMMPS"_Section_start.html#2_3
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USER-MISC package. See the "Making LAMMPS"_Section_start.html#start_3
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section for more info on packages.
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section for more info on packages.
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[Related commands:]
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[Related commands:]
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"dihedral_coeff"_dihedral_coeff.html
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"dihedral_coeff"_dihedral_coeff.html, "dihedral_style table"_dihedral_table.html
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[Default:] none
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[Default:] none
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:line
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:link(dihedralcut-Salerno)
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:link(dihedralcut-Salerno)
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[(Salerno)] Salerno, Bernstein, J Chem Theory Comput, --, ---- (2018).
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[(Salerno)] Salerno, Bernstein, J Chem Theory Comput, --, ---- (2018).
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