Searched refs:equilibration (Results 126 – 150 of 384) sorted by relevance
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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 D | kimspec.edn | 21 …"title" "Quantitative modeling of the equilibration of two-phase solid-liquid {F}e by atomistic si…
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/dports/science/lammps/lammps-stable_29Sep2021/doc/src/ |
H A D | fix.rst | 321 * :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
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H A D | pair_reaxff.rst | 119 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
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H A D | Examples.rst | 131 | qeq | use of the QEQ package for charge equilibration | 147 | streitz | use of Streitz/Mintmire potential with charge equilibration |
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H A D | fix_ti_spring.rst | 16 * t_eq = number of steps for the equilibration procedure 68 *t_s* steps. Then comes the second equilibration period of *t_eq* to
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H A D | pair_comb.rst | 67 that determine how often charge equilibration is performed, its 137 the atomic polarization. Since the equilibration of the polarization
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H A D | fix_accelerate_cos.rst | 65 Because the applied acceleration drives the system away from equilibration,
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/dports/math/scs/scs-3.0.0/docs/src/api/ |
H A D | settings.rst | 20 - Whether to perform heuristic data rescaling. See :ref:`equilibration`.
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/dports/science/gromacs/gromacs-2021.4/docs/release-notes/2020/major/ |
H A D | tools.rst | 54 may require long equilibration times.
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/dports/science/openkim-models/openkim-models-2021-01-28/portable-models/MEAM_LAMMPS_AsadiZaeemNouranian_2015_Fe__MO_492310898779_000/ |
H A D | kimcite-MO_492310898779_000.bib | 60 …title = {Quantitative modeling of the equilibration of two-phase solid-liquid {F}e by atomistic si…
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H A D | kimspec.edn | 28 …"title" "Quantitative modeling of the equilibration of two-phase solid-liquid {F}e by atomistic si…
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/dports/math/py-scs/scs-3.0.0/scs/docs/src/api/ |
H A D | settings.rst | 20 - Whether to perform heuristic data rescaling. See :ref:`equilibration`.
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/dports/math/octave-forge-control/control-3.3.1/inst/ |
H A D | bstmodred.m | 151 ## 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"}
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H A D | hnamodred.m | 244 ## 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"}
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H A D | btaconred.m | 204 ## Boolean indicating whether equilibration (scaling) should be 210 ## be done by the equilibration option or the @command{prescale} function
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H A D | spaconred.m | 204 ## Boolean indicating whether equilibration (scaling) should be 210 ## be done by the equilibration option or the @command{prescale} function
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/dports/science/gromacs/gromacs-2021.4/docs/user-guide/ |
H A D | system-preparation.rst | 87 8. Select the appropriate simulation parameters for the equilibration 102 9. Run the equilibration simulation for sufficient time so that the
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/dports/science/lammps/lammps-stable_29Sep2021/examples/PACKAGES/atc/mesh/ |
H A D | in.semicircle | 84 # equilibration output
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/dports/science/lammps/lammps-stable_29Sep2021/examples/DIFFUSE/ |
H A D | README | 26 equilibration.
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H A D | log.3Aug18.msd.2d.g++.8 | 48 # equilibration run
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H A D | log.3Aug18.vacf.2d.g++.8 | 48 # equilibration run
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/dports/science/gromacs/gromacs-2021.4/docs/release-notes/2021/major/ |
H A D | features.rst | 66 stochastic barostat, that can be used both for equilibration and production.
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/dports/science/lammps/lammps-stable_29Sep2021/tools/ch2lmp/ |
H A D | README | 132 can typically be increased to 2 fs after equilibration if the bonds 133 involving H are constrained via shake. Also, after equilibration, the
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/dports/science/lammps/lammps-stable_29Sep2021/examples/PACKAGES/brownian/2d_velocity/ |
H A D | log.11May2021.in2d_velocity.g++.1 | 48 #equilibration
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H A D | log.11May2021.in2d_velocity.g++.4 | 48 #equilibration
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