2014-11-22 08:28:49 +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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pair_style srp command :h3
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[Syntax:]
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pair_style srp cutoff btype dist keyword value ...
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cutoff = global cutoff for SRP interactions (distance units) :ulb,l
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btype = bond type to apply SRP interactions to (can be wildcard, see below) :l
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distance = {min} or {mid} :l
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zero or more keyword/value pairs may be appended :l
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keyword = {exclude} :l
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{exclude} value = {yes} or {no} :pre
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:ule
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[Examples:]
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pair_style hybrid dpd 1.0 1.0 12345 srp 0.8 1 mid exclude yes
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pair_coeff 1 1 dpd 60.0 4.5 1.0
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pair_coeff 1 2 none
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pair_coeff 2 2 srp 100.0 0.8 :pre
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2015-07-17 06:32:50 +08:00
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pair_style hybrid dpd 1.0 1.0 12345 srp 0.8 * min exclude yes
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pair_coeff 1 1 dpd 60.0 50 1.0
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pair_coeff 1 2 none
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pair_coeff 2 2 srp 40.0 :pre
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pair_style hybrid srp 0.8 2 mid
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pair_coeff 1 1 none
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pair_coeff 1 2 none
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pair_coeff 2 2 srp 100.0 0.8 :pre
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[Description:]
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Style {srp} computes a soft segmental repulsive potential (SRP) that
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acts between pairs of bonds. This potential is useful for preventing
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bonds from passing through one another when a soft non-bonded
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potential acts between beads in, for example, DPD polymer chains. An
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example input script that uses this command is provided in
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examples/USER/srp.
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Bonds of specified type {btype} interact with one another through a
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bond-pairwise potential, such that the force on bond {i} due to bond
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{j} is as follows
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:c,image(Eqs/pair_srp1.jpg)
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where {r} and {rij} are the distance and unit vector between the two
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bonds. Note that {btype} can be specified as an asterisk "*", which
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case the interaction is applied to all bond types. The {mid} option
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computes {r} and {rij} from the midpoint distance between bonds. The
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{min} option computes {r} and {rij} from the minimum distance between
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bonds. The force acting on a bond is mapped onto the two bond atoms
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according to the lever rule,
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:c,image(Eqs/pair_srp2.jpg)
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where {L} is the normalized distance from the atom to the point of
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closest approach of bond {i} and {j}. The {mid} option takes {L} as
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0.5 for each interaction as described in "(Sirk)"_#Sirk.
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The following coefficients must be defined via the
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"pair_coeff"_pair_coeff.html command as in the examples above, or in
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the data file or restart file read by the "read_data"_read_data.html
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or "read_restart"_read_restart.html commands:
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{C} (force units)
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{rc} (distance units) :ul
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The last coefficient is optional. If not specified, the global cutoff
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is used.
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IMPORTANT NOTE: Pair style srp considers each bond of type {btype} to
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be a fictitious "particle" of type {bptype}, where {bptype} is the
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largest atom type in the system. There cannot be any actual particles
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assigned to this atom type. This means you must specify the number of
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types in your system to be one larger would normally be the case,
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e.g. via the "create_box"_create_box.html or
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"read_data"_read_data.html commands. These ficitious "bond particles"
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are inserted at the beginning of the run, and serve as placeholders
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that define the position of the bonds. This allows neighbor lists to
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be constructed and pairwise interactions to be computed in almost the
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same way as is done for actual particles. Because bonds interact only
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with other bonds, "pair_style hybrid"_pair_hybrid.html should be used
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to turn off interactions between atom type {bptype} and all other
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types of atoms. An error will be flagged if "pair_style
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hybrid"_pair_hybrid.html is not used.
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The optional {exclude} keyword determines if forces are computed
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between first neighbor (directly connected) bonds. For a setting of
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{no}, first neighbor forces are computed; for {yes} they are not
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computed. A setting of {no} cannot be used with the {min} option for
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distance calculation because the the minimum distance between directly
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connected bonds is zero.
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Pair style {srp} turns off normalization of thermodynamic properties
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by particle number, as if the command "thermo_modify norm
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no"_thermo_modify.html had been issued.
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The pairwise energy associated with style {srp} is shifted to be zero
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at the cutoff distance {rc}.
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:line
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[Mixing, shift, table, tail correction, restart, rRESPA info]:
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This pair styles does not support mixing.
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This pair style does not support the "pair_modify"_pair_modify.html
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shift option for the energy of the pair interaction. Note that as
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discussed above, the energy term is already shifted to be 0.0 at the
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cutoff distance {rc}.
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The "pair_modify"_pair_modify.html table option is not relevant for
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this pair style.
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This pair style does not support the "pair_modify"_pair_modify.html
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tail option for adding long-range tail corrections to energy and
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pressure.
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This pair style writes global and per-atom information to "binary
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restart files"_restart.html. Pair srp should be used with "pair_style
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hybrid"_pair_hybrid.html, thus the pair_coeff commands need to be
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specified in the input script when reading a restart file.
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This pair style can only be used via the {pair} keyword of the
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"run_style respa"_run_style.html command. It does not support the
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{inner}, {middle}, {outer} keywords.
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:line
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[Restrictions:]
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This pair style is part of the USER-MISC package. It is only enabled
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if LAMMPS was built with that package. See the Making LAMMPS section
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for more info.
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This pair style must be used with "pair_style
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hybrid"_pair_hybrid.html.
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This pair style requires the "newton"_newton.html command to be {on}
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for non-bonded interactions.
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[Related commands:]
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"pair_style hybrid"_pair_hybrid.html, "pair_coeff"_pair_coeff.html,
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"pair dpd"_pair_dpd.html
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[Default:]
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The default keyword value is exclude = yes.
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:line
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:link(Sirk)
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[(Sirk)] Sirk TW, Sliozberg YR, Brennan JK, Lisal M, Andzelm JW, J
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Chem Phys, 136 (13) 134903, 2012.
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