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lammps/doc/dihedral_style_charmm.txt
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dihedral_style_charmm.txt
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"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
:link(lws,http://lammps.sandia.gov)
:link(ld,Manual.html)
:link(lc,Section_commands.html#comm)
:line
dihedral_style charmm command :h3
[Syntax:]
dihedral_style charmm :pre
[Examples:]
dihedral_style charmm
dihedral_coeff 1 120.0 1 60 0.5 :pre
[Description:]
The {charmm} dihedral style uses the potential
:c,image(Eqs/dihedral_charmm.jpg)
See "(MacKerell)"_#MacKerell for a description of the CHARMM force
field.
The following coefficients must be defined for each dihedral type via the
"dihedral_coeff"_dihedral_coeff.html command as in the example above, or in
the data file or restart files read by the "read_data"_read_data.html
or "read_restart"_read_restart.html commands:
K (energy)
n (integer >= 0)
d (integer value of degrees)
weighting factor (0.0 to 1.0) :ul
The weighting factor is applied to pairwise interaction between the
1st and 4th atoms in the dihedral. Note that this weighting factor is
unrelated to the weighting factor specified by the "special
bonds"_doc/special_bonds.html command which applies to all 1-4
interactions in the system. For CHARMM force fields, the latter
should typically be set to 0.0, else the 1-4 interactions in a
dihedral will be computed twice (once by the pair potential, and once
by the dihedral/charmm potential).
[Restrictions:] none
[Related commands:]
"dihedral_coeff"_dihedral_coeff.html
[Default:] none
:line
:link(MacKerell)
[(MacKerell)] MacKerell, Bashford, Bellott, Dunbrack, Evanseck, Field,
Fischer, Gao, Guo, Ha, et al, J Phys Chem, 102, 3586 (1998).
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