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/dports/science/openkim-models/openkim-models-2021-01-28/simulator-models/Sim_LAMMPS_MEAM_AsadiZaeemNouranian_2015_Fe__SM_042630680993_000/
H A Dkimspec.edn21 …"title" "Quantitative modeling of the equilibration of two-phase solid-liquid {F}e by atomistic si…
/dports/science/lammps/lammps-stable_29Sep2021/doc/src/
H A Dfix.rst321 * :doc:`qeq/comb <fix_qeq_comb>` - charge equilibration for COMB potential
322 * :doc:`qeq/dynamic <fix_qeq>` - charge equilibration via dynamic method
323 * :doc:`qeq/fire <fix_qeq>` - charge equilibration via FIRE minimizer
324 * :doc:`qeq/point <fix_qeq>` - charge equilibration via point method
325 * :doc:`qeq/reaxff <fix_qeq_reaxff>` - charge equilibration for ReaxFF potential
326 * :doc:`qeq/shielded <fix_qeq>` - charge equilibration via shielded method
327 * :doc:`qeq/slater <fix_qeq>` - charge equilibration via Slater method
H A Dpair_reaxff.rst119 equilibration (QEq) model for handling the electrostatic interactions.
128 equilibration. In this case, the static charges you assign to each
161 equilibration contributions which are stored in the thermo variable
185 14. *eqeq* = charge equilibration energy
H A DExamples.rst131 | qeq | use of the QEQ package for charge equilibration |
147 | streitz | use of Streitz/Mintmire potential with charge equilibration |
H A Dfix_ti_spring.rst16 * t_eq = number of steps for the equilibration procedure
68 *t_s* steps. Then comes the second equilibration period of *t_eq* to
H A Dpair_comb.rst67 that determine how often charge equilibration is performed, its
137 the atomic polarization. Since the equilibration of the polarization
H A Dfix_accelerate_cos.rst65 Because the applied acceleration drives the system away from equilibration,
/dports/math/scs/scs-3.0.0/docs/src/api/
H A Dsettings.rst20 - Whether to perform heuristic data rescaling. See :ref:`equilibration`.
/dports/science/gromacs/gromacs-2021.4/docs/release-notes/2020/major/
H A Dtools.rst54 may require long equilibration times.
/dports/science/openkim-models/openkim-models-2021-01-28/portable-models/MEAM_LAMMPS_AsadiZaeemNouranian_2015_Fe__MO_492310898779_000/
H A Dkimcite-MO_492310898779_000.bib60 …title = {Quantitative modeling of the equilibration of two-phase solid-liquid {F}e by atomistic si…
H A Dkimspec.edn28 …"title" "Quantitative modeling of the equilibration of two-phase solid-liquid {F}e by atomistic si…
/dports/math/py-scs/scs-3.0.0/scs/docs/src/api/
H A Dsettings.rst20 - Whether to perform heuristic data rescaling. See :ref:`equilibration`.
/dports/math/octave-forge-control/control-3.3.1/inst/
H A Dbstmodred.m151 ## Boolean indicating whether equilibration (scaling) should be
157 ## be done by the equilibration option or the @command{prescale} function
272 case {"equil", "equilibrate", "equilibration", "scale", "scaling"}
H A Dhnamodred.m244 ## Boolean indicating whether equilibration (scaling) should be
250 ## be done by the equilibration option or the @command{prescale} function
387 case {"equil", "equilibrate", "equilibration", "scale", "scaling"}
H A Dbtaconred.m204 ## Boolean indicating whether equilibration (scaling) should be
210 ## be done by the equilibration option or the @command{prescale} function
H A Dspaconred.m204 ## Boolean indicating whether equilibration (scaling) should be
210 ## be done by the equilibration option or the @command{prescale} function
/dports/science/gromacs/gromacs-2021.4/docs/user-guide/
H A Dsystem-preparation.rst87 8. Select the appropriate simulation parameters for the equilibration
102 9. Run the equilibration simulation for sufficient time so that the
/dports/science/lammps/lammps-stable_29Sep2021/examples/PACKAGES/atc/mesh/
H A Din.semicircle84 # equilibration output
/dports/science/lammps/lammps-stable_29Sep2021/examples/DIFFUSE/
H A DREADME26 equilibration.
H A Dlog.3Aug18.msd.2d.g++.848 # equilibration run
H A Dlog.3Aug18.vacf.2d.g++.848 # equilibration run
/dports/science/gromacs/gromacs-2021.4/docs/release-notes/2021/major/
H A Dfeatures.rst66 stochastic barostat, that can be used both for equilibration and production.
/dports/science/lammps/lammps-stable_29Sep2021/tools/ch2lmp/
H A DREADME132 can typically be increased to 2 fs after equilibration if the bonds
133 involving H are constrained via shake. Also, after equilibration, the
/dports/science/lammps/lammps-stable_29Sep2021/examples/PACKAGES/brownian/2d_velocity/
H A Dlog.11May2021.in2d_velocity.g++.148 #equilibration
H A Dlog.11May2021.in2d_velocity.g++.448 #equilibration

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