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Commit f3dda30f authored by Axel Kohlmeyer's avatar Axel Kohlmeyer
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fully integrate temper/npt command into manual

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...@@ -532,7 +532,8 @@ package"_Section_start.html#start_3. ...@@ -532,7 +532,8 @@ package"_Section_start.html#start_3.
"dump vtk"_dump_vtk.html, "dump vtk"_dump_vtk.html,
"group2ndx"_group2ndx.html, "group2ndx"_group2ndx.html,
"ndx2group"_group2ndx.html, "ndx2group"_group2ndx.html,
"temper/grem"_temper_grem.html :tb(c=3,ea=c) "temper/grem"_temper_grem.html
"temper/npt"_temper_npt.html :tb(c=3,ea=c)
:line :line
......
...@@ -92,6 +92,7 @@ Commands :h1 ...@@ -92,6 +92,7 @@ Commands :h1
tad tad
temper temper
temper_grem temper_grem
temper_npt
thermo thermo
thermo_modify thermo_modify
thermo_style thermo_style
......
...@@ -115,6 +115,7 @@ suffix.html ...@@ -115,6 +115,7 @@ suffix.html
tad.html tad.html
temper.html temper.html
temper_grem.html temper_grem.html
temper_npt.html
thermo.html thermo.html
thermo_modify.html thermo_modify.html
thermo_style.html thermo_style.html
...@@ -644,4 +645,3 @@ USER/atc/man_unfix_flux.html ...@@ -644,4 +645,3 @@ USER/atc/man_unfix_flux.html
USER/atc/man_unfix_nodes.html USER/atc/man_unfix_nodes.html
USER/atc/man_write_atom_weights.html USER/atc/man_write_atom_weights.html
USER/atc/man_write_restart.html USER/atc/man_write_restart.html
...@@ -28,9 +28,20 @@ temper/npt 5000000 2000 $t nptfix 0 12523 1 $w :pre ...@@ -28,9 +28,20 @@ temper/npt 5000000 2000 $t nptfix 0 12523 1 $w :pre
[Description:] [Description:]
Run a parallel tempering or replica exchange simulation using multiple replicas (ensembles) of a system in the isothermal-isobaric (NPT) ensemble. The command temper/npt works like "temper"_temper.html but is designed for the NPT ensemble instead of the canonical (NVT) ensemble and allows for pressure to be set in the ensembles. The multiple ensembles can run in parallel at different temperatures or different pressures. The acceptance criteria for temper/npt is specific to the NPT ensemble and can be found in references "(Okabe)"_#Okabe and "(Mori)"_#Mori. Run a parallel tempering or replica exchange simulation using multiple
replicas (ensembles) of a system in the isothermal-isobaric (NPT)
Apart from the difference in acceptance criteria and the specification of pressure, this command works much like the "temper"_temper.html command. See the documentation on "temper"_temper.html for information on how the parallel tempering is handled. ensemble. The command temper/npt works like "temper"_temper.html but
requires running replicas in the NPT ensemble instead of the canonical
(NVT) ensemble and allows for pressure to be set in the ensembles.
These multiple ensembles can run in parallel at different temperatures
or different pressures. The acceptance criteria for temper/npt is
specific to the NPT ensemble and can be found in references
"(Okabe)"_#Okabe2 and "(Mori)"_#Mori2.
Apart from the difference in acceptance criteria and the specification
of pressure, this command works much like the "temper"_temper.html
command. See the documentation on "temper"_temper.html for information
on how the parallel tempering is handled in general.
:line :line
...@@ -40,7 +51,8 @@ This command can only be used if LAMMPS was built with the USER-MISC ...@@ -40,7 +51,8 @@ This command can only be used if LAMMPS was built with the USER-MISC
package. See the "Making LAMMPS"_Section_start.html#start_3 section package. See the "Making LAMMPS"_Section_start.html#start_3 section
for more info on packages. for more info on packages.
This command should be used with a fix that maintains the isothermal-isobaric (NPT) ensemble. This command should be used with a fix that maintains the
isothermal-isobaric (NPT) ensemble.
[Related commands:] [Related commands:]
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