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multiscale
lammps
Commits
cc0f9222
Commit
cc0f9222
authored
14 years ago
by
sjplimp
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git-svn-id:
svn://svn.icms.temple.edu/lammps-ro/trunk@4653
f3b2605a-c512-4ea7-a41b-209d697bcdaa
parent
ed40d271
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doc/Section_intro.html
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doc/Section_intro.html
doc/compute_temp_deform_eff.html
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doc/compute_temp_deform_eff.html
doc/compute_temp_region_eff.html
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doc/compute_temp_region_eff.html
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doc/Section_intro.html
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cc0f9222
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<UL><LI>
pairwise potentials: Lennard-Jones, Buckingham, Morse, Yukawa, soft, class 2 (COMPASS), tabulated
<UL><LI>
pairwise potentials: Lennard-Jones, Buckingham, Morse, Yukawa, soft, class 2 (COMPASS), tabulated
<LI>
charged pairwise potentials: Coulombic, point-dipole
<LI>
charged pairwise potentials: Coulombic, point-dipole
<LI>
manybody potentials: EAM, Finnis/Sinclair EAM, modified EAM (MEAM), embedded ion method (EIM), Stillinger-Weber, Tersoff, AI-REBO, ReaxFF, COMB
<LI>
manybody potentials: EAM, Finnis/Sinclair EAM, modified EAM (MEAM), embedded ion method (EIM), Stillinger-Weber, Tersoff, AI-REBO, ReaxFF, COMB
<LI>
electron force field (eFF)
<LI>
coarse-grained potentials: DPD, GayBerne, REsquared, colloidal, DLVO
<LI>
coarse-grained potentials: DPD, GayBerne, REsquared, colloidal, DLVO
<LI>
mesoscopic potentials: granular, Peridynamics
<LI>
mesoscopic potentials: granular, Peridynamics
<LI>
bond potentials: harmonic, FENE, Morse, nonlinear, class 2, quartic (breakable)
<LI>
bond potentials: harmonic, FENE, Morse, nonlinear, class 2, quartic (breakable)
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doc/compute_temp_deform_eff.html
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<P><B>
Description:
</B>
<P><B>
Description:
</B>
</P>
</P>
<P>
Define a computation that calculates the temperature of a group of
<P>
Define a computation that calculates the temperature of a group of
nuclei and electrons using the electron force field, after subtracting
nuclei and electrons in the
<A
HREF =
"pair_eff.html"
>
electron force field
</A>
out a streaming velocity induced by the simulation box changing size
model, after subtracting out a streaming velocity induced by the
and/or shape, for example in a non-equilibrium MD (NEMD) simulation.
simulation box changing size and/or shape, for example in a
The size/shape change is induced by use of the
<A
HREF =
"fix_deform_eff.html"
>
fix
non-equilibrium MD (NEMD) simulation. The size/shape change is
deform/eff
</A>
command. A compute of this style is
induced by use of the
<A
HREF =
"fix_deform_eff.html"
>
fix deform/eff
</A>
command. A
created by the
<A
HREF =
"fix_nvt_sllod_eff.html"
>
fix nvt/sllod/eff
</A>
command to
compute of this style is created by the
<A
HREF =
"fix_nvt_sllod_eff.html"
>
fix
compute the thermal temperature of atoms for thermostatting purposes.
nvt/sllod/eff
</A>
command to compute the thermal
A compute of this style can also be used by any command that computes
temperature of atoms for thermostatting purposes. A compute of this
a temperature, e.g.
<A
HREF =
"thermo_modify.html"
>
thermo_modify
</A>
,
<A
HREF =
"fix_nh.html"
>
fix
style can also be used by any command that computes a temperature,
npt/eff
</A>
, etc.
e.g.
<A
HREF =
"thermo_modify.html"
>
thermo_modify
</A>
,
<A
HREF =
"fix_nh.html"
>
fix npt/eff
</A>
,
etc.
</P>
</P>
<P>
The calculation performed by this compute is exactly like that
<P>
The calculation performed by this compute is exactly like that
described by the
<A
HREF =
"compute_temp_deform.html"
>
compute temp/deform
</A>
described by the
<A
HREF =
"compute_temp_deform.html"
>
compute temp/deform
</A>
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doc/compute_temp_region_eff.html
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<P><B>
Description:
</B>
<P><B>
Description:
</B>
</P>
</P>
<P>
Define a computation that calculates the temperature of a group of
<P>
Define a computation that calculates the temperature of a group of
nuclei and electrons wihtin a geometric region using the electron
nuclei and electrons in the
<A
HREF =
"pair_eff.html"
>
electron force field
</A>
force field. A compute of this style can be used by commands that
model, within a geometric region using the electron force field. A
compute a temperature, e.g.
<A
HREF =
"thermo_modify.html"
>
thermo_modify
</A>
.
compute of this style can be used by commands that compute a
temperature, e.g.
<A
HREF =
"thermo_modify.html"
>
thermo_modify
</A>
.
</P>
</P>
<P>
The operation of this compute is exactly like that described by the
<P>
The operation of this compute is exactly like that described by the
<A
HREF =
"compute_temp_region.html"
>
compute temp/region
</A>
command, where the
<A
HREF =
"compute_temp_region.html"
>
compute temp/region
</A>
command, where the
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