forked from lijiext/lammps
140 lines
5.2 KiB
Plaintext
140 lines
5.2 KiB
Plaintext
"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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fix restrain command :h3
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[Syntax:]
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fix ID group-ID restrain Kstart Kstop keyword value(s) :pre
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ID, group-ID are documented in "fix"_fix.html command :ulb,l
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restrain = style name of this fix command :l
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Kstart, Kstop = restraint coefficient at start/end of run (energy
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units) :l
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one keyword with one or more sets of parameter values may be appended to args :l
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keyword = {dihedral} :l
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{dihedral} value = atom1 atom2 atom3 atom4 target
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atom1,atom2,atom3,atom4 = IDs of 4 atoms in restrained dihedral
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target = target value for specified dihedral angle (degrees) :pre
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:ule
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[Examples:]
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fix holdem all restrain 2000.0 2000.0 dihedral 1 2 3 4 120.0
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fix texas_holdem all restrain 0.0 2000.0 dihedral 1 2 3 4 120.0 1 2 3 5 -120.0 1 2 3 6 0.0 :pre
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[Description:]
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Restrain the motion of the specified atoms by making them part of a
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bond or angle or dihedral interaction whose strength can vary over
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time during a simulation. This is functionally equivalent to creating
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a bond or angle or dihedral for the atoms in a data file, as specified
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by the "read_data"_read_data.html command, albeit with a time-varying
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pre-factor coefficient. For the purpose of forcefield
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parameter-fitting or mapping a molecular potential energy surface,
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this fix reduces the hassle and risk associated with modifying data
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files. In other words, use this fix to temporarily force a molecule
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to adopt a particular conformation. To form a permanent bond or angle
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or dihedral, modify the data file.
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The first example above applies a restraint to hold the dihedral angle
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formed by atoms 1, 2, 3, and 4 near 120 degrees using a constant
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restraint coefficient. The second example applies similar restraints
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to multiple dihedral angles using a restraint coefficient that
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increases from 0.0 to 2000.0 over the course of the run.
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IMPORTANT NOTE: Adding a force to atoms implies a change in their
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potential energy as they move due to the applied force field. For
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dynamics via the "run"_run.html command, this energy can be added to
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the system's potential energy for thermodynamic output (see below).
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For energy minimization via the "minimize"_minimize.html command, this
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energy must be added to the system's potential energy to formulate a
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self-consistent minimization problem (see below).
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In order for a restraint to be effective, the restraint force must
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typically be significantly larger than the forces associated with
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conventional forcefield terms. If the restraint is applied during a
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dynamics run (as opposed to during an energy minimization), a large
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restraint coefficient can significantly reduce the stable timestep
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size, especially if the atoms are initially far from the preferred
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conformation. You may need to experiment to determine what value of K
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works best for a given application.
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For the case of finding a minimum energy structure for a single
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molecule with particular restratins (e.g. for fitting forcefield
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parameters or constructing a potential energy surface), commands such
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as the following might be useful:
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# minimize molecule energy with restraints
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velocity all create 600.0 8675309 mom yes rot yes dist gaussian
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fix NVE all nve
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fix TFIX all langevin 600.0 0.0 100 24601
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fix REST all restrain 0.0 5000.0 dihedral 2 1 3 8 ${angle1} 3 1 2 9 ${angle2}
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fix_modify REST energy yes
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run 10000
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fix TFIX all langevin 0.0 0.0 100 24601
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fix REST all restrain 5000.0 5000.0 dihedral 2 1 3 8 ${angle1} 3 1 2 9 ${angle2}
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fix_modify REST energy yes
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run 10000
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# sanity check for convergence
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minimize 1e-6 1e-9 1000 100000
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# report unrestrained energies
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unfix REST
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run 0 :pre
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:line
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The {dihedral} keyword applies a dihedral restraint to the specified
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atoms using a simplified form of the function used in "dihedral_style
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charmm"_dihedral_charmm.html. Specifically, the potential associated
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with the restraint is
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:c,image(Eqs/dihedral_charmm.jpg)
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with the following coefficients:
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K (energy) = K (specified above)
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n = 1
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d (degrees) = 180.0 + target (specified above) :ul
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:line
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[Restart, fix_modify, output, run start/stop, minimize info:]
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No information about this fix is written to "binary restart
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files"_restart.html.
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The "fix_modify"_fix_modify.html {energy} option is supported by this
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fix to add the potential energy associated with this fix to the
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system's potential energy as part of "thermodynamic
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output"_thermo_style.html.
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IMPORTANT NOTE: If you want the fictitious potential energy associated
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with the added forces to be included in the total potential energy of
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the system (the quantity being minimized), you MUST enable the
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"fix_modify"_fix_modify.html {energy} option for this fix.
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This fix computes a global scalar, which can be accessed by various
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"output commands"_Section_howto.html#howto_15. The scalar is the
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potential energy discussed above. The scalar value calculated by this
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fix is "extensive".
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No parameter of this fix can be used with the {start/stop} keywords of
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the "run"_run.html command.
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[Restrictions:]
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The group-ID specified by this fix is ignored.
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Currently, only dihedral restraints are allowed, but modification of
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the code to allow angle and bond restraints would be straightforward.
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[Related commands:] none
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[Default:] none
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