git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1710 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
@ -127,6 +127,8 @@ it gives quick access to documentation for all LAMMPS commands.
|
||||
4.14 <A HREF = "Section_howto.html#4_14">Aspherical particles</A>
|
||||
<BR>
|
||||
4.15 <A HREF = "Section_howto.html#4_15">Output from LAMMPS</A>
|
||||
<BR>
|
||||
4.16 <A HREF = "Section_howto.html#4_16">Thermostatting, barostatting, and compute temperature</A>
|
||||
<BR></UL>
|
||||
<LI><A HREF = "Section_example.html">Example problems</A>
|
||||
|
||||
@ -225,6 +227,8 @@ it gives quick access to documentation for all LAMMPS commands.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
@ -87,7 +87,8 @@ it gives quick access to documentation for all LAMMPS commands.
|
||||
4.12 "Non-orthogonal simulation boxes"_4_12 :b
|
||||
4.13 "NEMD simulations"_4_13 :b
|
||||
4.14 "Aspherical particles"_4_14 :b
|
||||
4.15 "Output from LAMMPS"_4_15 :ule,b
|
||||
4.15 "Output from LAMMPS"_4_15 :b
|
||||
4.16 "Thermostatting, barostatting, and compute temperature"_4_16 :ule,b
|
||||
"Example problems"_Section_example.html :l
|
||||
"Performance & scalability"_Section_perf.html :l
|
||||
"Additional tools"_Section_tools.html :l
|
||||
@ -137,6 +138,7 @@ it gives quick access to documentation for all LAMMPS commands.
|
||||
:link(4_13,Section_howto.html#4_13)
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||||
:link(4_14,Section_howto.html#4_14)
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||||
:link(4_15,Section_howto.html#4_15)
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||||
:link(4_16,Section_howto.html#4_16)
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||||
|
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:link(9_1,Section_errors.html#9_1)
|
||||
:link(9_2,Section_errors.html#9_2)
|
||||
|
||||
@ -28,7 +28,8 @@ certain kinds of LAMMPS simulations.
|
||||
4.12 <A HREF = "#4_12">Non-orthogonal simulation boxes</A><BR>
|
||||
4.13 <A HREF = "#4_13">NEMD simulations</A><BR>
|
||||
4.14 <A HREF = "#4_14">Aspherical particles</A><BR>
|
||||
4.15 <A HREF = "#4_15">Output from LAMMPS</A> <BR>
|
||||
4.15 <A HREF = "#4_15">Output from LAMMPS</A><BR>
|
||||
4.16 <A HREF = "#4_16">Thermostatting, barostatting and computing temperature</A> <BR>
|
||||
|
||||
<P>The example input scripts included in the LAMMPS distribution and
|
||||
highlighted in <A HREF = "Section_example.html">this section</A> also show how to
|
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@ -1016,6 +1017,82 @@ frequencies and global vs per-atom attributes are the same.
|
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|
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<HR>
|
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|
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<A NAME = "4_16"></A><H4>4.16 Thermostatting, barostatting, and computing temperature
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</H4>
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<P> add a HowTo on time integration options and/or thermostat/temperature options
|
||||
4 thermostats
|
||||
which do integration, which need fix nve or fix nph
|
||||
all can be used with press/berendsen
|
||||
only NVT thermostats rotational degrees of freedom directly
|
||||
what bias is, how to remove it
|
||||
howto remove bias for temp/sphere and temp/asphere
|
||||
which biases can be doubled up via compute_modify bias command
|
||||
</P>
|
||||
<P>Enhanced the computes that calculate temperature, thermostatting
|
||||
fixes, and time integrators that use temperature control to be more
|
||||
flexible and consistent. This is for point particles, extended
|
||||
spherical particles, and <A HREF = "doc/Section_howto.html#4_14">aspherical
|
||||
particles</A>. Also Added new <A HREF = "doc/compute_ke.html">compute
|
||||
ke</A> and <A HREF = "doc/compute_erotate_asphere.html">compute
|
||||
erotate/asphere</A> commands.
|
||||
</P>
|
||||
<P>These <A HREF = "doc/compute.html">compute commands</A> calculate temperature. All
|
||||
but the first 3 calculate velocity biases that are removed when
|
||||
computing a temperature. Temp/sphere and temp/asphere now allow
|
||||
computes that calculate such a biased temperature to be included as an
|
||||
additional argument, so that the translational velocity of extended
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||||
spherical or aspherical particles can also be altered in prescribed
|
||||
ways.
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</P>
|
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<UL><LI><A HREF = "doc/compute_temp.html">compute temp</A>
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<LI><A HREF = "doc/compute_temp_sphere.html">compute temp/sphere</A>
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<LI><A HREF = "doc/compute_temp_asphere.html">compute temp/asphere</A>
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||||
<LI><A HREF = "doc/compute_temp_com.html">compute temp/com</A>
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||||
<LI><A HREF = "doc/compute_temp_deform.html">compute temp/deform</A>
|
||||
<LI><A HREF = "doc/compute_temp_partial.html">compute temp/partial</A>
|
||||
<LI><A HREF = "doc/compute_temp_ramp.html">compute temp/ramp</A>
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||||
<LI><A HREF = "doc/compute_temp_region.html">compute temp/region</A>
|
||||
</UL>
|
||||
<P>Four thermostatting methods are available: Nose-Hoover, Berendsen,
|
||||
Langevin, and direct rescaling. Nose/Hoover works on rotational
|
||||
degrees-of-freedom for spherical and aspherical particles; the others
|
||||
only work on translational degrees of freedom. Any of these methods
|
||||
can use temperature computes that remove bias for the purpose of
|
||||
computing the current temperature and performing thermostatting only
|
||||
on the remaining thermal velocity. For <A HREF = "doc/Section_howto.html#4_13">non-equilibrium MD
|
||||
simulations</A>., there is also a SLLOD fix
|
||||
which does NVT thermostatting in conjunction with the SLLOD equations
|
||||
of motion. These are the relevant <A HREF = "doc/fix.html">fix commands</A>:
|
||||
</P>
|
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<UL><LI><A HREF = "doc/fix_nvt.html">fix nvt</A>
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||||
<LI><A HREF = "doc/fix_nvt_sphere.html">fix nvt/sphere</A>
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||||
<LI><A HREF = "doc/fix_nvt_asphere.html">fix nvt/asphere</A>
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||||
<LI><A HREF = "doc/fix_nvt_sllod.html">fix nvt/sllod</A>
|
||||
<LI><A HREF = "doc/fix_temp_berendsen.html">fix temp/berendsen</A>
|
||||
<LI><A HREF = "doc/fix_langevin.html">fix langevin</A>
|
||||
<LI><A HREF = "doc/fix_temp_rescale.html">fix temp/rescale</A>
|
||||
</UL>
|
||||
<P>Note that only the nvt fixes perform time integration. The others
|
||||
should be used with an NVE integration fix such as these:
|
||||
</P>
|
||||
<UL><LI><A HREF = "doc/fix_nve.html">fix nve</A>
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||||
<LI><A HREF = "doc/fix_nve_sphere.html">fix nve/sphere</A>
|
||||
<LI><A HREF = "doc_fix_nve_asphere.html">fix nve/asphere</A>
|
||||
</UL>
|
||||
<P>Two barosttating methods are available: Nose-Hoover and Berendsen.
|
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The fix npt commands include Nose-Hoover thermostatting. Fix nph and
|
||||
fix press/bernendsen can be used in conjunction with any of the 4
|
||||
thermostatting methods. These are the relevant <A HREF = "doc/fix.html">fix
|
||||
commands</A>:
|
||||
</P>
|
||||
<UL><LI><A HREF = "doc/fix_npt.html">fix npt</A>
|
||||
<LI><A HREF = "doc/fix_npt_sphere.html">fix npt/sphere</A>
|
||||
<LI><A HREF = "doc/fix_npt_asphere.html">fix npt/asphere</A>
|
||||
<LI><A HREF = "doc/fix_nph.html">fix nph</A>
|
||||
<LI><A HREF = "doc/fix_press_berendsen.html">fix press/berendsen</A>
|
||||
</UL>
|
||||
<HR>
|
||||
|
||||
<HR>
|
||||
|
||||
<A NAME = "Cornell"></A>
|
||||
|
||||
@ -25,7 +25,8 @@ certain kinds of LAMMPS simulations.
|
||||
4.12 "Non-orthogonal simulation boxes"_#4_12
|
||||
4.13 "NEMD simulations"_#4_13
|
||||
4.14 "Aspherical particles"_#4_14
|
||||
4.15 "Output from LAMMPS"_#4_15 :all(b)
|
||||
4.15 "Output from LAMMPS"_#4_15
|
||||
4.16 "Thermostatting, barostatting and computing temperature"_#4_16 :all(b)
|
||||
|
||||
The example input scripts included in the LAMMPS distribution and
|
||||
highlighted in "this section"_Section_example.html also show how to
|
||||
@ -1005,6 +1006,84 @@ variable atom: thermo keywords, atom value vx\[123\], atom vector vx\[\], global
|
||||
print: any variable: N/A: screen, log: between runs
|
||||
run every: any variable: nevery: screen, log: nevery :tb(s=:)
|
||||
|
||||
:line
|
||||
|
||||
4.16 Thermostatting, barostatting, and computing temperature :link(4_16),h4
|
||||
|
||||
add a HowTo on time integration options and/or thermostat/temperature options
|
||||
4 thermostats
|
||||
which do integration, which need fix nve or fix nph
|
||||
all can be used with press/berendsen
|
||||
only NVT thermostats rotational degrees of freedom directly
|
||||
what bias is, how to remove it
|
||||
howto remove bias for temp/sphere and temp/asphere
|
||||
which biases can be doubled up via compute_modify bias command
|
||||
|
||||
Enhanced the computes that calculate temperature, thermostatting
|
||||
fixes, and time integrators that use temperature control to be more
|
||||
flexible and consistent. This is for point particles, extended
|
||||
spherical particles, and "aspherical
|
||||
particles"_doc/Section_howto.html#4_14. Also Added new "compute
|
||||
ke"_doc/compute_ke.html and "compute
|
||||
erotate/asphere"_doc/compute_erotate_asphere.html commands.
|
||||
|
||||
These "compute commands"_doc/compute.html calculate temperature. All
|
||||
but the first 3 calculate velocity biases that are removed when
|
||||
computing a temperature. Temp/sphere and temp/asphere now allow
|
||||
computes that calculate such a biased temperature to be included as an
|
||||
additional argument, so that the translational velocity of extended
|
||||
spherical or aspherical particles can also be altered in prescribed
|
||||
ways.
|
||||
|
||||
"compute temp"_doc/compute_temp.html
|
||||
"compute temp/sphere"_doc/compute_temp_sphere.html
|
||||
"compute temp/asphere"_doc/compute_temp_asphere.html
|
||||
"compute temp/com"_doc/compute_temp_com.html
|
||||
"compute temp/deform"_doc/compute_temp_deform.html
|
||||
"compute temp/partial"_doc/compute_temp_partial.html
|
||||
"compute temp/ramp"_doc/compute_temp_ramp.html
|
||||
"compute temp/region"_doc/compute_temp_region.html :ul
|
||||
|
||||
Four thermostatting methods are available: Nose-Hoover, Berendsen,
|
||||
Langevin, and direct rescaling. Nose/Hoover works on rotational
|
||||
degrees-of-freedom for spherical and aspherical particles; the others
|
||||
only work on translational degrees of freedom. Any of these methods
|
||||
can use temperature computes that remove bias for the purpose of
|
||||
computing the current temperature and performing thermostatting only
|
||||
on the remaining thermal velocity. For "non-equilibrium MD
|
||||
simulations"_doc/Section_howto.html#4_13., there is also a SLLOD fix
|
||||
which does NVT thermostatting in conjunction with the SLLOD equations
|
||||
of motion. These are the relevant "fix commands"_doc/fix.html:
|
||||
|
||||
"fix nvt"_doc/fix_nvt.html
|
||||
"fix nvt/sphere"_doc/fix_nvt_sphere.html
|
||||
"fix nvt/asphere"_doc/fix_nvt_asphere.html
|
||||
"fix nvt/sllod"_doc/fix_nvt_sllod.html
|
||||
"fix temp/berendsen"_doc/fix_temp_berendsen.html
|
||||
"fix langevin"_doc/fix_langevin.html
|
||||
"fix temp/rescale"_doc/fix_temp_rescale.html :ul
|
||||
|
||||
Note that only the nvt fixes perform time integration. The others
|
||||
should be used with an NVE integration fix such as these:
|
||||
|
||||
"fix nve"_doc/fix_nve.html
|
||||
"fix nve/sphere"_doc/fix_nve_sphere.html
|
||||
"fix nve/asphere"_doc_fix_nve_asphere.html :ul
|
||||
|
||||
Two barosttating methods are available: Nose-Hoover and Berendsen.
|
||||
The fix npt commands include Nose-Hoover thermostatting. Fix nph and
|
||||
fix press/bernendsen can be used in conjunction with any of the 4
|
||||
thermostatting methods. These are the relevant "fix
|
||||
commands"_doc/fix.html:
|
||||
|
||||
"fix npt"_doc/fix_npt.html
|
||||
"fix npt/sphere"_doc/fix_npt_sphere.html
|
||||
"fix npt/asphere"_doc/fix_npt_asphere.html
|
||||
"fix nph"_doc/fix_nph.html
|
||||
"fix press/berendsen"_doc/fix_press_berendsen.html :ul
|
||||
|
||||
|
||||
|
||||
:line
|
||||
:line
|
||||
|
||||
|
||||
@ -58,6 +58,10 @@ LAMMPS starts up, as if this command were in the input script:
|
||||
</PRE>
|
||||
<P>See the "thermo_style" command for more details.
|
||||
</P>
|
||||
<P>See <A HREF = "Section_howto.html#4_16">this howto section</A> of the manual for a
|
||||
discussion of different ways to compute temperature and perform
|
||||
thermostatting.
|
||||
</P>
|
||||
<P><B>Output info:</B>
|
||||
</P>
|
||||
<P>The scalar value calculated by this compute is "intensive", meaning it
|
||||
|
||||
@ -55,6 +55,10 @@ compute thermo_temp all temp :pre
|
||||
|
||||
See the "thermo_style" command for more details.
|
||||
|
||||
See "this howto section"_Section_howto.html#4_16 of the manual for a
|
||||
discussion of different ways to compute temperature and perform
|
||||
thermostatting.
|
||||
|
||||
[Output info:]
|
||||
|
||||
The scalar value calculated by this compute is "intensive", meaning it
|
||||
|
||||
@ -65,6 +65,10 @@ atoms that include these constraints will be computed correctly. If
|
||||
needed, the subtracted degrees-of-freedom can be altered using the
|
||||
<I>extra</I> option of the <A HREF = "compute_modify.html">compute_modify</A> command.
|
||||
</P>
|
||||
<P>See <A HREF = "Section_howto.html#4_16">this howto section</A> of the manual for a
|
||||
discussion of different ways to compute temperature and perform
|
||||
thermostatting.
|
||||
</P>
|
||||
<P><B>Output info:</B>
|
||||
</P>
|
||||
<P>The scalar value calculated by this compute is "intensive", meaning it
|
||||
|
||||
@ -62,6 +62,10 @@ atoms that include these constraints will be computed correctly. If
|
||||
needed, the subtracted degrees-of-freedom can be altered using the
|
||||
{extra} option of the "compute_modify"_compute_modify.html command.
|
||||
|
||||
See "this howto section"_Section_howto.html#4_16 of the manual for a
|
||||
discussion of different ways to compute temperature and perform
|
||||
thermostatting.
|
||||
|
||||
[Output info:]
|
||||
|
||||
The scalar value calculated by this compute is "intensive", meaning it
|
||||
|
||||
@ -87,6 +87,10 @@ atoms that include these constraints will be computed correctly. If
|
||||
needed, the subtracted degrees-of-freedom can be altered using the
|
||||
<I>extra</I> option of the <A HREF = "compute_modify.html">compute_modify</A> command.
|
||||
</P>
|
||||
<P>See <A HREF = "Section_howto.html#4_16">this howto section</A> of the manual for a
|
||||
discussion of different ways to compute temperature and perform
|
||||
thermostatting.
|
||||
</P>
|
||||
<P><B>Output info:</B>
|
||||
</P>
|
||||
<P>The scalar value calculated by this compute is "intensive", meaning it
|
||||
|
||||
@ -84,6 +84,10 @@ atoms that include these constraints will be computed correctly. If
|
||||
needed, the subtracted degrees-of-freedom can be altered using the
|
||||
{extra} option of the "compute_modify"_compute_modify.html command.
|
||||
|
||||
See "this howto section"_Section_howto.html#4_16 of the manual for a
|
||||
discussion of different ways to compute temperature and perform
|
||||
thermostatting.
|
||||
|
||||
[Output info:]
|
||||
|
||||
The scalar value calculated by this compute is "intensive", meaning it
|
||||
|
||||
@ -66,6 +66,10 @@ atoms that include these constraints will be computed correctly. If
|
||||
needed, the subtracted degrees-of-freedom can be altered using the
|
||||
<I>extra</I> option of the <A HREF = "compute_modify.html">compute_modify</A> command.
|
||||
</P>
|
||||
<P>See <A HREF = "Section_howto.html#4_16">this howto section</A> of the manual for a
|
||||
discussion of different ways to compute temperature and perform
|
||||
thermostatting.
|
||||
</P>
|
||||
<P><B>Output info:</B>
|
||||
</P>
|
||||
<P>The scalar value calculated by this compute is "intensive", meaning it
|
||||
|
||||
@ -63,6 +63,10 @@ atoms that include these constraints will be computed correctly. If
|
||||
needed, the subtracted degrees-of-freedom can be altered using the
|
||||
{extra} option of the "compute_modify"_compute_modify.html command.
|
||||
|
||||
See "this howto section"_Section_howto.html#4_16 of the manual for a
|
||||
discussion of different ways to compute temperature and perform
|
||||
thermostatting.
|
||||
|
||||
[Output info:]
|
||||
|
||||
The scalar value calculated by this compute is "intensive", meaning it
|
||||
|
||||
@ -78,6 +78,10 @@ atoms that include these constraints will be computed correctly. If
|
||||
needed, the subtracted degrees-of-freedom can be altered using the
|
||||
<I>extra</I> option of the <A HREF = "compute_modify.html">compute_modify</A> command.
|
||||
</P>
|
||||
<P>See <A HREF = "Section_howto.html#4_16">this howto section</A> of the manual for a
|
||||
discussion of different ways to compute temperature and perform
|
||||
thermostatting.
|
||||
</P>
|
||||
<P><B>Output info:</B>
|
||||
</P>
|
||||
<P>The scalar value calculated by this compute is "intensive", meaning it
|
||||
|
||||
@ -74,6 +74,10 @@ atoms that include these constraints will be computed correctly. If
|
||||
needed, the subtracted degrees-of-freedom can be altered using the
|
||||
{extra} option of the "compute_modify"_compute_modify.html command.
|
||||
|
||||
See "this howto section"_Section_howto.html#4_16 of the manual for a
|
||||
discussion of different ways to compute temperature and perform
|
||||
thermostatting.
|
||||
|
||||
[Output info:]
|
||||
|
||||
The scalar value calculated by this compute is "intensive", meaning it
|
||||
|
||||
@ -77,6 +77,10 @@ constrain molecular motion, such as <A HREF = "fix_shake.html">fix shake</A> and
|
||||
degrees-of-freedom can be altered using the <I>extra</I> option of the
|
||||
<A HREF = "compute_modify.html">compute_modify</A> command.
|
||||
</P>
|
||||
<P>See <A HREF = "Section_howto.html#4_16">this howto section</A> of the manual for a
|
||||
discussion of different ways to compute temperature and perform
|
||||
thermostatting.
|
||||
</P>
|
||||
<P><B>Output info:</B>
|
||||
</P>
|
||||
<P>The scalar value calculated by this compute is "intensive", meaning it
|
||||
|
||||
@ -74,6 +74,10 @@ constrain molecular motion, such as "fix shake"_fix_shake.html and
|
||||
degrees-of-freedom can be altered using the {extra} option of the
|
||||
"compute_modify"_compute_modify.html command.
|
||||
|
||||
See "this howto section"_Section_howto.html#4_16 of the manual for a
|
||||
discussion of different ways to compute temperature and perform
|
||||
thermostatting.
|
||||
|
||||
[Output info:]
|
||||
|
||||
The scalar value calculated by this compute is "intensive", meaning it
|
||||
|
||||
@ -70,6 +70,10 @@ computed correctly. If needed, the subtracted degrees-of-freedom can
|
||||
be altered using the <I>extra</I> option of the
|
||||
<A HREF = "compute_modify.html">compute_modify</A> command.
|
||||
</P>
|
||||
<P>See <A HREF = "Section_howto.html#4_16">this howto section</A> of the manual for a
|
||||
discussion of different ways to compute temperature and perform
|
||||
thermostatting.
|
||||
</P>
|
||||
<P><B>Output info:</B>
|
||||
</P>
|
||||
<P>The scalar value calculated by this compute is "intensive", meaning it
|
||||
|
||||
@ -67,6 +67,10 @@ computed correctly. If needed, the subtracted degrees-of-freedom can
|
||||
be altered using the {extra} option of the
|
||||
"compute_modify"_compute_modify.html command.
|
||||
|
||||
See "this howto section"_Section_howto.html#4_16 of the manual for a
|
||||
discussion of different ways to compute temperature and perform
|
||||
thermostatting.
|
||||
|
||||
[Output info:]
|
||||
|
||||
The scalar value calculated by this compute is "intensive", meaning it
|
||||
|
||||
@ -85,6 +85,10 @@ should not normally be used on atoms that also have their temperature
|
||||
controlled by another fix - e.g. by <A HREF = "fix_nvt.html">fix nvt</A> or <A HREF = "fix_temp_rescale.html">fix
|
||||
temp/rescale</A> commands.
|
||||
</P>
|
||||
<P>See <A HREF = "Section_howto.html#4_16">this howto section</A> of the manual for a
|
||||
discussion of different ways to compute temperature and perform
|
||||
thermostatting.
|
||||
</P>
|
||||
<P>The desired temperature at each timestep is a ramped value during the
|
||||
run from <I>Tstart</I> to <I>Tstop</I>.
|
||||
</P>
|
||||
|
||||
@ -76,6 +76,10 @@ should not normally be used on atoms that also have their temperature
|
||||
controlled by another fix - e.g. by "fix nvt"_fix_nvt.html or "fix
|
||||
temp/rescale"_fix_temp_rescale.html commands.
|
||||
|
||||
See "this howto section"_Section_howto.html#4_16 of the manual for a
|
||||
discussion of different ways to compute temperature and perform
|
||||
thermostatting.
|
||||
|
||||
The desired temperature at each timestep is a ramped value during the
|
||||
run from {Tstart} to {Tstop}.
|
||||
|
||||
|
||||
@ -81,6 +81,10 @@ nvt</A> on atoms to which this fix is applied. Use <A HREF = "fix_npt.html">fix
|
||||
npt</A> instead of this fix, if you want to control both
|
||||
temperature and pressure via Nose/Hoover.
|
||||
</P>
|
||||
<P>See <A HREF = "Section_howto.html#4_16">this howto section</A> of the manual for a
|
||||
discussion of different ways to compute temperature and perform
|
||||
thermostatting and barostatting.
|
||||
</P>
|
||||
<HR>
|
||||
|
||||
<P>The pressure can be controlled in one of several styles, as specified
|
||||
|
||||
@ -72,6 +72,10 @@ nvt"_fix_nvt.html on atoms to which this fix is applied. Use "fix
|
||||
npt"_fix_npt.html instead of this fix, if you want to control both
|
||||
temperature and pressure via Nose/Hoover.
|
||||
|
||||
See "this howto section"_Section_howto.html#4_16 of the manual for a
|
||||
discussion of different ways to compute temperature and perform
|
||||
thermostatting and barostatting.
|
||||
|
||||
:line
|
||||
|
||||
The pressure can be controlled in one of several styles, as specified
|
||||
|
||||
@ -92,6 +92,10 @@ normally be used on atoms that also have their temperature controlled
|
||||
by another fix - e.g. by <A HREF = "fix_nvt.html">fix langevin</A> or <A HREF = "fix_temp_rescale.html">fix
|
||||
temp/rescale</A> commands.
|
||||
</P>
|
||||
<P>See <A HREF = "Section_howto.html#4_16">this howto section</A> of the manual for a
|
||||
discussion of different ways to compute temperature and perform
|
||||
thermostatting and barostatting.
|
||||
</P>
|
||||
<HR>
|
||||
|
||||
<P>The pressure can be controlled in one of several styles, as specified
|
||||
|
||||
@ -81,6 +81,10 @@ normally be used on atoms that also have their temperature controlled
|
||||
by another fix - e.g. by "fix langevin"_fix_nvt.html or "fix
|
||||
temp/rescale"_fix_temp_rescale.html commands.
|
||||
|
||||
See "this howto section"_Section_howto.html#4_16 of the manual for a
|
||||
discussion of different ways to compute temperature and perform
|
||||
thermostatting and barostatting.
|
||||
|
||||
:line
|
||||
|
||||
The pressure can be controlled in one of several styles, as specified
|
||||
|
||||
@ -75,6 +75,10 @@ temperature controlled by another fix - e.g. by <A HREF = "fix_nvt.html">fix
|
||||
langevin</A> or <A HREF = "fix_temp_rescale.html">fix temp/rescale</A>
|
||||
commands.
|
||||
</P>
|
||||
<P>See <A HREF = "Section_howto.html#4_16">this howto section</A> of the manual for a
|
||||
discussion of different ways to compute temperature and perform
|
||||
thermostatting.
|
||||
</P>
|
||||
<P>This fix computes a temperature each timestep. To do this, the fix
|
||||
creates its own compute of style "temp", as if this command had been
|
||||
issued:
|
||||
|
||||
@ -66,6 +66,10 @@ temperature controlled by another fix - e.g. by "fix
|
||||
langevin"_fix_nvt.html or "fix temp/rescale"_fix_temp_rescale.html
|
||||
commands.
|
||||
|
||||
See "this howto section"_Section_howto.html#4_16 of the manual for a
|
||||
discussion of different ways to compute temperature and perform
|
||||
thermostatting.
|
||||
|
||||
This fix computes a temperature each timestep. To do this, the fix
|
||||
creates its own compute of style "temp", as if this command had been
|
||||
issued:
|
||||
|
||||
@ -73,6 +73,10 @@ conjunction with thermostatting fixes to control the temperature, such
|
||||
as <A HREF = "fix_nvt.html">fix nvt</A> or <A HREF = "fix_langevin.html">fix langevin</A> or <A HREF = "fix_temp_berendsen,html">fix
|
||||
temp/berendsen</A>.
|
||||
</P>
|
||||
<P>See <A HREF = "Section_howto.html#4_16">this howto section</A> of the manual for a
|
||||
discussion of different ways to compute temperature and perform
|
||||
thermostatting and barostatting.
|
||||
</P>
|
||||
<HR>
|
||||
|
||||
<P>The pressure can be controlled in one of several styles, as specified
|
||||
|
||||
@ -64,6 +64,10 @@ conjunction with thermostatting fixes to control the temperature, such
|
||||
as "fix nvt"_fix_nvt.html or "fix langevin"_fix_langevin.html or "fix
|
||||
temp/berendsen"_fix_temp_berendsen,html.
|
||||
|
||||
See "this howto section"_Section_howto.html#4_16 of the manual for a
|
||||
discussion of different ways to compute temperature and perform
|
||||
thermostatting and barostatting.
|
||||
|
||||
:line
|
||||
|
||||
The pressure can be controlled in one of several styles, as specified
|
||||
|
||||
@ -54,6 +54,10 @@ normally be used on atoms that also have their temperature controlled
|
||||
by another fix - e.g. by <A HREF = "fix_nvt.html">fix nvt</A> or <A HREF = "fix_langevin.html">fix
|
||||
langevin</A> commands.
|
||||
</P>
|
||||
<P>See <A HREF = "Section_howto.html#4_16">this howto section</A> of the manual for a
|
||||
discussion of different ways to compute temperature and perform
|
||||
thermostatting.
|
||||
</P>
|
||||
<P>This fix computes a temperature each timestep. To do this, the fix
|
||||
creates its own compute of style "temp", as if this command had been
|
||||
issued:
|
||||
|
||||
@ -51,6 +51,10 @@ normally be used on atoms that also have their temperature controlled
|
||||
by another fix - e.g. by "fix nvt"_fix_nvt.html or "fix
|
||||
langevin"_fix_langevin.html commands.
|
||||
|
||||
See "this howto section"_Section_howto.html#4_16 of the manual for a
|
||||
discussion of different ways to compute temperature and perform
|
||||
thermostatting.
|
||||
|
||||
This fix computes a temperature each timestep. To do this, the fix
|
||||
creates its own compute of style "temp", as if this command had been
|
||||
issued:
|
||||
|
||||
@ -61,6 +61,10 @@ normally be used on atoms that also have their temperature controlled
|
||||
by another fix - e.g. by <A HREF = "fix_nvt.html">fix nvt</A> or <A HREF = "fix_langevin.html">fix
|
||||
langevin</A> commands.
|
||||
</P>
|
||||
<P>See <A HREF = "Section_howto.html#4_16">this howto section</A> of the manual for a
|
||||
discussion of different ways to compute temperature and perform
|
||||
thermostatting.
|
||||
</P>
|
||||
<P>This fix computes a temperature each timestep. To do this, the fix
|
||||
creates its own compute of style "temp", as if one of this command had
|
||||
been issued:
|
||||
|
||||
@ -58,6 +58,10 @@ normally be used on atoms that also have their temperature controlled
|
||||
by another fix - e.g. by "fix nvt"_fix_nvt.html or "fix
|
||||
langevin"_fix_langevin.html commands.
|
||||
|
||||
See "this howto section"_Section_howto.html#4_16 of the manual for a
|
||||
discussion of different ways to compute temperature and perform
|
||||
thermostatting.
|
||||
|
||||
This fix computes a temperature each timestep. To do this, the fix
|
||||
creates its own compute of style "temp", as if one of this command had
|
||||
been issued:
|
||||
|
||||
Reference in New Issue
Block a user