2006-09-22 00:22:34 +08:00
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"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
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:link(lws,http://lammps.sandia.gov)
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:link(ld,Manual.html)
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:link(lc,Section_commands.html#comm)
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:line
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dihedral_style opls command :h3
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[Syntax:]
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dihedral_style opls :pre
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[Examples:]
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dihedral_style opls
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dihedral_coeff 1 90.0 90.0 90.0 70.0 :pre
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[Description:]
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The {opls} dihedral style uses the potential
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:c,image(Eqs/dihedral_opls.jpg)
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Note that the usual 1/2 factor is not included in the K values.
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This dihedral potential is used in the OPLS force field and is
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described in "(Watkins)"_#Watkins.
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The following coefficients must be defined for each dihedral type via the
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"dihedral_coeff"_dihedral_coeff.html command as in the example above, or in
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the data file or restart files read by the "read_data"_read_data.html
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or "read_restart"_read_restart.html commands:
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K1 (energy)
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K2 (energy)
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K3 (energy)
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K4 (energy) :ul
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2007-06-26 08:03:39 +08:00
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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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"molecular" package (which it is by default). See the "Making
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LAMMPS"_Section_start.html#2_3 section for more info on packages.
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2006-09-22 00:22:34 +08:00
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[Related commands:]
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"dihedral_coeff"_dihedral_coeff.html
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[Default:] none
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:line
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:link(Watkins)
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[(Watkins)] Watkins and Jorgensen, J Phys Chem A, 105, 4118-4125 (2001).
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