more manual spelling fixes
This commit is contained in:
@ -460,7 +460,7 @@ compute. :dd
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{Big particle in fix srd cannot be point particle} :dt
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{Big particle in fix srd cannot be point particle} :dt
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Big particles must be extended spheriods or ellipsoids. :dd
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Big particles must be extended spheroids or ellipsoids. :dd
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{Bigint setting in lmptype.h is invalid} :dt
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{Bigint setting in lmptype.h is invalid} :dt
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@ -780,7 +780,7 @@ Cannot use tilt factors unless the simulation box is non-orthogonal. :dd
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Self-explanatory. :dd
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Self-explanatory. :dd
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{Cannot change box z boundary to nonperiodic for a 2d simulation} :dt
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{Cannot change box z boundary to non-periodic for a 2d simulation} :dt
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Self-explanatory. :dd
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Self-explanatory. :dd
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@ -1288,7 +1288,7 @@ are defined. :dd
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You cannot reset the timestep when a fix that keeps track of elapsed
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You cannot reset the timestep when a fix that keeps track of elapsed
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time is in place. :dd
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time is in place. :dd
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{Cannot run 2d simulation with nonperiodic Z dimension} :dt
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{Cannot run 2d simulation with non-periodic Z dimension} :dt
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Use the boundary command to make the z dimension periodic in order to
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Use the boundary command to make the z dimension periodic in order to
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run a 2d simulation. :dd
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run a 2d simulation. :dd
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@ -2116,29 +2116,29 @@ Self-explanatory. :dd
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Fix setforce cannot be used in this manner. Use fix addforce
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Fix setforce cannot be used in this manner. Use fix addforce
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instead. :dd
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instead. :dd
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{Cannot use nonperiodic boundares with fix ttm} :dt
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{Cannot use non-periodic boundares with fix ttm} :dt
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This fix requires a fully periodic simulation box. :dd
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This fix requires a fully periodic simulation box. :dd
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{Cannot use nonperiodic boundaries with Ewald} :dt
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{Cannot use non-periodic boundaries with Ewald} :dt
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For kspace style ewald, all 3 dimensions must have periodic boundaries
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For kspace style ewald, all 3 dimensions must have periodic boundaries
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unless you use the kspace_modify command to define a 2d slab with a
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unless you use the kspace_modify command to define a 2d slab with a
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non-periodic z dimension. :dd
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non-periodic z dimension. :dd
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{Cannot use nonperiodic boundaries with EwaldDisp} :dt
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{Cannot use non-periodic boundaries with EwaldDisp} :dt
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For kspace style ewald/disp, all 3 dimensions must have periodic
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For kspace style ewald/disp, all 3 dimensions must have periodic
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boundaries unless you use the kspace_modify command to define a 2d
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boundaries unless you use the kspace_modify command to define a 2d
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slab with a non-periodic z dimension. :dd
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slab with a non-periodic z dimension. :dd
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{Cannot use nonperiodic boundaries with PPPM} :dt
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{Cannot use non-periodic boundaries with PPPM} :dt
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For kspace style pppm, all 3 dimensions must have periodic boundaries
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For kspace style pppm, all 3 dimensions must have periodic boundaries
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unless you use the kspace_modify command to define a 2d slab with a
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unless you use the kspace_modify command to define a 2d slab with a
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non-periodic z dimension. :dd
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non-periodic z dimension. :dd
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{Cannot use nonperiodic boundaries with PPPMDisp} :dt
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{Cannot use non-periodic boundaries with PPPMDisp} :dt
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For kspace style pppm/disp, all 3 dimensions must have periodic
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For kspace style pppm/disp, all 3 dimensions must have periodic
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boundaries unless you use the kspace_modify command to define a 2d
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boundaries unless you use the kspace_modify command to define a 2d
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@ -8014,7 +8014,7 @@ Self-explanatory. :dd
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{Package command after simulation box is defined} :dt
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{Package command after simulation box is defined} :dt
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The package command cannot be used afer a read_data, read_restart, or
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The package command cannot be used after a read_data, read_restart, or
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create_box command. :dd
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create_box command. :dd
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{Package gpu command without GPU package installed} :dt
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{Package gpu command without GPU package installed} :dt
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@ -396,7 +396,7 @@ global pressure and thus a global temperature whatever the fix group.
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We do want the pressure to correspond to the whole system, but we want
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We do want the pressure to correspond to the whole system, but we want
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the temperature to correspond to the fix group only. We must then use
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the temperature to correspond to the fix group only. We must then use
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the {fix_modify} command for this. In the end, the block of
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the {fix_modify} command for this. In the end, the block of
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instructions for thermostating and barostating will look like
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instructions for thermostating and barostatting will look like
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compute TATOMS ATOMS temp
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compute TATOMS ATOMS temp
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fix DIRECT all drude/transform/direct
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fix DIRECT all drude/transform/direct
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@ -35,7 +35,7 @@ There are several "atom styles"_atom_style.html that allow for
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definition of finite-size particles: sphere, dipole, ellipsoid, line,
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definition of finite-size particles: sphere, dipole, ellipsoid, line,
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tri, peri, and body.
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tri, peri, and body.
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The sphere style defines particles that are spheriods and each
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The sphere style defines particles that are spheroids and each
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particle can have a unique diameter and mass (or density). These
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particle can have a unique diameter and mass (or density). These
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particles store an angular velocity (omega) and can be acted upon by
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particles store an angular velocity (omega) and can be acted upon by
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torque. The "set" command can be used to modify the diameter and mass
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torque. The "set" command can be used to modify the diameter and mass
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@ -64,7 +64,7 @@ post-processing codes. To some degree, that conversion can be done
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directly inside of LAMMPS by interfacing to the VMD molfile plugins.
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directly inside of LAMMPS by interfacing to the VMD molfile plugins.
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The "rerun"_rerun.html command also allows to do some post-processing
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The "rerun"_rerun.html command also allows to do some post-processing
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of existing trajectories, and through being able to read a variety
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of existing trajectories, and through being able to read a variety
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of file formats, this can also be used for analysing trajectories
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of file formats, this can also be used for analyzing trajectories
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from other MD codes. Some post-processing tools packaged with
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from other MD codes. Some post-processing tools packaged with
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LAMMPS will do these conversions. Scripts provided in the
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LAMMPS will do these conversions. Scripts provided in the
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tools/python directory can extract and massage data in dump files to
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tools/python directory can extract and massage data in dump files to
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@ -1207,7 +1207,7 @@ USER-PLUMED package :link(PKG-USER-PLUMED),h4
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[Contents:]
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[Contents:]
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The fix plumed command allows you to use the PLUMED free energy plugin
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The fix plumed command allows you to use the PLUMED free energy plugin
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for molecular dynamics to analyse and bias your LAMMPS trajectory on
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for molecular dynamics to analyze and bias your LAMMPS trajectory on
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the fly. The PLUMED library is called from within the LAMMPS input
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the fly. The PLUMED library is called from within the LAMMPS input
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script by using the "fix plumed _fix_plumed.html command.
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script by using the "fix plumed _fix_plumed.html command.
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@ -510,7 +510,7 @@ supported.
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[References:]
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[References:]
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Brown, W.M., Carrillo, J.-M.Y., Mishra, B., Gavhane, N., Thakker, F.M., De Kraker, A.R., Yamada, M., Ang, J.A., Plimpton, S.J., "Optimizing Classical Molecular Dynamics in LAMMPS," in Intel Xeon Phi Processor High Performance Programming: Knights Landing Edition, J. Jeffers, J. Reinders, A. Sodani, Eds. Morgan Kaufmann. :ulb,l
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Brown, W.M., Carrillo, J.-M.Y., Mishra, B., Gavhane, N., Thakkar, F.M., De Kraker, A.R., Yamada, M., Ang, J.A., Plimpton, S.J., "Optimizing Classical Molecular Dynamics in LAMMPS," in Intel Xeon Phi Processor High Performance Programming: Knights Landing Edition, J. Jeffers, J. Reinders, A. Sodani, Eds. Morgan Kaufmann. :ulb,l
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Brown, W. M., Semin, A., Hebenstreit, M., Khvostov, S., Raman, K., Plimpton, S.J. "Increasing Molecular Dynamics Simulation Rates with an 8-Fold Increase in Electrical Power Efficiency."_http://dl.acm.org/citation.cfm?id=3014915 2016 High Performance Computing, Networking, Storage and Analysis, SC16: International Conference (pp. 82-95). :l
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Brown, W. M., Semin, A., Hebenstreit, M., Khvostov, S., Raman, K., Plimpton, S.J. "Increasing Molecular Dynamics Simulation Rates with an 8-Fold Increase in Electrical Power Efficiency."_http://dl.acm.org/citation.cfm?id=3014915 2016 High Performance Computing, Networking, Storage and Analysis, SC16: International Conference (pp. 82-95). :l
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@ -28,7 +28,7 @@ The results enable efficient identification and characterization of
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twins and grains in hexagonal close-packed structures.
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twins and grains in hexagonal close-packed structures.
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The output of the compute is thus the 3 components of a unit vector
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The output of the compute is thus the 3 components of a unit vector
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associdate with each atom. The components are set to 0.0 for
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associated with each atom. The components are set to 0.0 for
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atoms not in the group.
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atoms not in the group.
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Details of the calculation are given in "(Barrett)"_#Barrett.
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Details of the calculation are given in "(Barrett)"_#Barrett.
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@ -106,7 +106,7 @@ There are two options for outputting the coordinates of the center of
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mass (COM) of the body. The {x}, {y}, {z} attributes write the COM
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mass (COM) of the body. The {x}, {y}, {z} attributes write the COM
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"unscaled", in the appropriate distance "units"_units.html (Angstroms,
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"unscaled", in the appropriate distance "units"_units.html (Angstroms,
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sigma, etc). Use {xu}, {yu}, {zu} if you want the COM "unwrapped" by
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sigma, etc). Use {xu}, {yu}, {zu} if you want the COM "unwrapped" by
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the image flags for each atobody. Unwrapped means that if the body
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the image flags for each body. Unwrapped means that if the body
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COM has passed thru a periodic boundary one or more times, the value
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COM has passed thru a periodic boundary one or more times, the value
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is generated what the COM coordinate would be if it had not been
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is generated what the COM coordinate would be if it had not been
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wrapped back into the periodic box.
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wrapped back into the periodic box.
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@ -45,7 +45,7 @@ described in "Eike"_#Eike.
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Typically this compute will be used in conjunction with the "fix
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Typically this compute will be used in conjunction with the "fix
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adapt"_fix_adapt.html command which can perform alchemical
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adapt"_fix_adapt.html command which can perform alchemical
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transformations by adusting the strength of an interaction potential
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transformations by adjusting the strength of an interaction potential
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as a simulation runs, as defined by one or more
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as a simulation runs, as defined by one or more
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"pair_style"_pair_style.html or "kspace_style"_kspace_style.html
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"pair_style"_pair_style.html or "kspace_style"_kspace_style.html
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commands. This scaling is done via a prefactor on the energy, forces,
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commands. This scaling is done via a prefactor on the energy, forces,
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@ -132,7 +132,7 @@ In this example, {gCORES} is the group of the atom cores and {gDRUDES}
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is the group of the Drude particles. The centers of mass of the Drude
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is the group of the Drude particles. The centers of mass of the Drude
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oscillators will be thermostated at 298.0 and the internal degrees of
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oscillators will be thermostated at 298.0 and the internal degrees of
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freedom will be thermostated at 5.0. The whole system will be
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freedom will be thermostated at 5.0. The whole system will be
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barostated at 1.0.
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barostatted at 1.0.
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In order to avoid the flying ice cube problem (irreversible transfer
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In order to avoid the flying ice cube problem (irreversible transfer
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of linear momentum to the center of mass of the system), you may need
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of linear momentum to the center of mass of the system), you may need
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@ -127,7 +127,7 @@ which lattice point; the lattice indices start from 0. An auxiliary
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code, "latgen"_http://code.google.com/p/latgen, can be employed to
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code, "latgen"_http://code.google.com/p/latgen, can be employed to
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generate the compatible map file for various crystals.
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generate the compatible map file for various crystals.
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In case one simulates a nonperiodic system, where the whole simulation
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In case one simulates a non-periodic system, where the whole simulation
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box is treated as a unit cell, one can set {map_file} as {GAMMA}, so
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box is treated as a unit cell, one can set {map_file} as {GAMMA}, so
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that the mapping info will be generated internally and a file is not
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that the mapping info will be generated internally and a file is not
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needed. In this case, the dynamical matrix at only the gamma-point
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needed. In this case, the dynamical matrix at only the gamma-point
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@ -170,7 +170,7 @@ assigned a molecule ID of 4.
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Note that "atomfile-style variables"_variable.html can also be used in
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Note that "atomfile-style variables"_variable.html can also be used in
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place of atom-style variables, which means in this case that the
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place of atom-style variables, which means in this case that the
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molecule IDs could be read-in from a separate file and assinged by the
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molecule IDs could be read-in from a separate file and assigned by the
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"set"_set.html command. This allows you to initialize new per-atom
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"set"_set.html command. This allows you to initialize new per-atom
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properties in a completely general fashion.
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properties in a completely general fashion.
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@ -61,7 +61,7 @@ in "(Hecht)"_#Hecht. The key idea behind using SRD particles as a
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cheap coarse-grained solvent is that SRD particles do not interact
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cheap coarse-grained solvent is that SRD particles do not interact
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with each other, but only with the solute particles, which in LAMMPS
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with each other, but only with the solute particles, which in LAMMPS
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can be spheroids, ellipsoids, or line segments, or triangles, or rigid
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can be spheroids, ellipsoids, or line segments, or triangles, or rigid
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bodies containing multiple spheriods or ellipsoids or line segments
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bodies containing multiple spheroids or ellipsoids or line segments
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or triangles. The collision and rotation properties of the model
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or triangles. The collision and rotation properties of the model
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imbue the SRD particles with fluid-like properties, including an
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imbue the SRD particles with fluid-like properties, including an
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effective viscosity. Thus simulations with large solute particles can
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effective viscosity. Thus simulations with large solute particles can
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@ -93,7 +93,7 @@ localhost:5555 # client and server running on same machine
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192.168.1.1:5555 # server is 192.168.1.1
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192.168.1.1:5555 # server is 192.168.1.1
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deptbox.uni.edu:5555 # server is deptbox.uni.edu :pre
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deptbox.uni.edu:5555 # server is deptbox.uni.edu :pre
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The server specifes "*:5555" where "*" represents all available
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The server specifies "*:5555" where "*" represents all available
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interfaces on the server's machine, and the port ID must match
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interfaces on the server's machine, and the port ID must match
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what the client specifies.
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what the client specifies.
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@ -118,7 +118,7 @@ pair_coeff 3 3 3 nu10 :pre
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By default the nu value for all triplets is set to 0.0. Thus it is
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By default the nu value for all triplets is set to 0.0. Thus it is
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not required to provide pair_coeff commands that enumerate triplet
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not required to provide pair_coeff commands that enumerate triplet
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interactions for all K types. If some I,J,K combination is not
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interactions for all K types. If some I,J,K combination is not
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speficied, then there will be no 3-body ATM interactions for that
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specified, then there will be no 3-body ATM interactions for that
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combination and all its permutations. However, as with all pair
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combination and all its permutations. However, as with all pair
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styles, it is required to specify a pair_coeff command for all I,J
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styles, it is required to specify a pair_coeff command for all I,J
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combinations, else an error will result.
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combinations, else an error will result.
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@ -82,7 +82,7 @@ styles.
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Style {lj/sf/dipole/sf} computes "shifted-force" interactions between
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Style {lj/sf/dipole/sf} computes "shifted-force" interactions between
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pairs of particles that each have a charge and/or a point dipole
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pairs of particles that each have a charge and/or a point dipole
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moment. In general, a shifted-force potential is a (sligthly) modified
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moment. In general, a shifted-force potential is a (slightly) modified
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potential containing extra terms that make both the energy and its
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potential containing extra terms that make both the energy and its
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derivative go to zero at the cutoff distance; this removes
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derivative go to zero at the cutoff distance; this removes
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(cutoff-related) problems in energy conservation and any numerical
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(cutoff-related) problems in energy conservation and any numerical
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@ -189,7 +189,7 @@ occur. These substyles are suitable to represent charges embedded in
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the Lennard-Jones radius of another site (for example hydrogen atoms
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the Lennard-Jones radius of another site (for example hydrogen atoms
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in several water models).
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in several water models).
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NOTES: When using the core-softed Coulomb potentials with long-range
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NOTES: When using the soft-core Coulomb potentials with long-range
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solvers ({coul/long/soft}, {lj/cut/coul/long/soft}, etc.) in a free
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solvers ({coul/long/soft}, {lj/cut/coul/long/soft}, etc.) in a free
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energy calculation in which sites holding electrostatic charges are
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energy calculation in which sites holding electrostatic charges are
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being created or annihilated (using "fix adapt/fep"_fix_adapt_fep.html
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being created or annihilated (using "fix adapt/fep"_fix_adapt_fep.html
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@ -197,7 +197,7 @@ and "compute fep"_compute_fep.html) it is important to adapt both the
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lambda activation parameter (from 0 to 1, or the reverse) and the
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lambda activation parameter (from 0 to 1, or the reverse) and the
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value of the charge (from 0 to its final value, or the reverse). This
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value of the charge (from 0 to its final value, or the reverse). This
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ensures that long-range electrostatic terms (kspace) are correct. It
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ensures that long-range electrostatic terms (kspace) are correct. It
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is not necessary to use core-softed Coulomb potentials if the van der
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is not necessary to use soft-core Coulomb potentials if the van der
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Waals site is present during the free-energy route, thus avoiding
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Waals site is present during the free-energy route, thus avoiding
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overlap of the charges. Examples are provided in the LAMMPS source
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overlap of the charges. Examples are provided in the LAMMPS source
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directory tree, under examples/USER/fep.
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directory tree, under examples/USER/fep.
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Reference in New Issue
Block a user