git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4107 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2010-05-07 15:11:21 +00:00
parent 4930af351a
commit c5ea28b372
84 changed files with 208 additions and 198 deletions

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@ -33,7 +33,7 @@ National Laboratories, a US Department of Energy facility, with
funding from the DOE. It is an open-source code, distributed freely funding from the DOE. It is an open-source code, distributed freely
under the terms of the GNU Public License (GPL). under the terms of the GNU Public License (GPL).
</P> </P>
<P>The primary developers of LAMMPS are <A HREF = "http://www.cs.sandia.gov/~sjplimp">Steve Plimpton</A>, Paul <P>The primary developers of LAMMPS are <A HREF = "http://www.sandia.gov/~sjplimp">Steve Plimpton</A>, Paul
Crozier, and Aidan Thompson who can be contacted at Crozier, and Aidan Thompson who can be contacted at
sjplimp,pscrozi,athomps at sandia.gov. The <A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> at sjplimp,pscrozi,athomps at sandia.gov. The <A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> at
http://lammps.sandia.gov has more information about the code and its http://lammps.sandia.gov has more information about the code and its
@ -100,7 +100,7 @@ listed above.
<BR> <BR>
2.8 <A HREF = "Section_start.html#2_8">Running on GPUs</A> 2.8 <A HREF = "Section_start.html#2_8">Running on GPUs</A>
<BR> <BR>
2.9 <A HREF = "2_9">Tips for users of previous versions</A> 2.9 <A HREF = "Section_start.html#2_9">Tips for users of previous versions</A>
<BR></UL> <BR></UL>
<LI><A HREF = "Section_commands.html">Commands</A> <LI><A HREF = "Section_commands.html">Commands</A>
@ -148,7 +148,7 @@ listed above.
<BR> <BR>
4.16 <A HREF = "Section_howto.html#4_16">Thermostatting, barostatting, and compute temperature</A> 4.16 <A HREF = "Section_howto.html#4_16">Thermostatting, barostatting, and compute temperature</A>
<BR> <BR>
4.17 <A HREF = "4_17">Walls</A> 4.17 <A HREF = "Section_howto.html#4_17">Walls</A>
<BR></UL> <BR></UL>
<LI><A HREF = "Section_example.html">Example problems</A> <LI><A HREF = "Section_example.html">Example problems</A>
@ -247,6 +247,10 @@ listed above.

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@ -36,7 +36,7 @@ sjplimp,pscrozi,athomps at sandia.gov. The "LAMMPS WWW Site"_lws at
http://lammps.sandia.gov has more information about the code and its http://lammps.sandia.gov has more information about the code and its
uses. uses.
:link(sjp,http://www.cs.sandia.gov/~sjplimp) :link(sjp,http://www.sandia.gov/~sjplimp)
:line :line
@ -134,6 +134,7 @@ listed above.
:link(2_6,Section_start.html#2_6) :link(2_6,Section_start.html#2_6)
:link(2_7,Section_start.html#2_7) :link(2_7,Section_start.html#2_7)
:link(2_8,Section_start.html#2_8) :link(2_8,Section_start.html#2_8)
:link(2_9,Section_start.html#2_9)
:link(3_1,Section_commands.html#3_1) :link(3_1,Section_commands.html#3_1)
:link(3_2,Section_commands.html#3_2) :link(3_2,Section_commands.html#3_2)
@ -157,6 +158,7 @@ listed above.
:link(4_14,Section_howto.html#4_14) :link(4_14,Section_howto.html#4_14)
:link(4_15,Section_howto.html#4_15) :link(4_15,Section_howto.html#4_15)
:link(4_16,Section_howto.html#4_16) :link(4_16,Section_howto.html#4_16)
:link(4_17,Section_howto.html#4_17)
:link(9_1,Section_errors.html#9_1) :link(9_1,Section_errors.html#9_1)
:link(9_2,Section_errors.html#9_2) :link(9_2,Section_errors.html#9_2)

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@ -639,12 +639,12 @@ files. The second is the <A HREF = "Section_tools.html#arc">lmp2arc tool</A> wh
converts LAMMPS dump files into Accelrys' Insight MD program files. converts LAMMPS dump files into Accelrys' Insight MD program files.
The third is the <A HREF = "Section_tools.html#cfg">lmp2cfg tool</A> which converts The third is the <A HREF = "Section_tools.html#cfg">lmp2cfg tool</A> which converts
LAMMPS dump files into CFG files which can be read into the LAMMPS dump files into CFG files which can be read into the
<A HREF = "http://164.107.79.177/Archive/Graphics/A">AtomEye</A> visualizer. <A HREF = "http://mt.seas.upenn.edu/Archive/Graphics/A">AtomEye</A> visualizer.
</P> </P>
<P>A Python-based toolkit distributed by our group can read native LAMMPS <P>A Python-based toolkit distributed by our group can read native LAMMPS
dump files, including custom dump files with additional columns of dump files, including custom dump files with additional columns of
user-specified atom information, and convert them to various formats user-specified atom information, and convert them to various formats
or pipe them into visualization software directly. See the <A HREF = "http://www.cs.sandia.gov/~sjplimp/pizza.html">Pizza.py or pipe them into visualization software directly. See the <A HREF = "http://www.sandia.gov/~sjplimp/pizza.html">Pizza.py
WWW site</A> for details. Specifically, Pizza.py can convert WWW site</A> for details. Specifically, Pizza.py can convert
LAMMPS dump files into PDB, XYZ, <A HREF = "http://www.ensight.com">Ensight</A>, and VTK formats. LAMMPS dump files into PDB, XYZ, <A HREF = "http://www.ensight.com">Ensight</A>, and VTK formats.
Pizza.py can pipe LAMMPS dump files directly into the Raster3d and Pizza.py can pipe LAMMPS dump files directly into the Raster3d and
@ -861,7 +861,7 @@ that generate torque:
<LI><A HREF = "pair_gran.html">pair_style gran/no_history</A> <LI><A HREF = "pair_gran.html">pair_style gran/no_history</A>
<LI><A HREF = "pair_dipole.html">pair_style dipole/cut</A> <LI><A HREF = "pair_dipole.html">pair_style dipole/cut</A>
<LI><A HREF = "pair_gayberne.html">pair_style gayberne</A> <LI><A HREF = "pair_gayberne.html">pair_style gayberne</A>
<LI><A HREF = "pair_resuared.html">pair_style resquared</A> <LI><A HREF = "pair_resquared.html">pair_style resquared</A>
<LI><A HREF = "pair_lubricate.html">pair_style lubricate</A> <LI><A HREF = "pair_lubricate.html">pair_style lubricate</A>
</UL> </UL>
<P>The <A HREF = "pair_gran.html">granular pair styles</A> are used with <A HREF = "atom_style.html">atom_style <P>The <A HREF = "pair_gran.html">granular pair styles</A> are used with <A HREF = "atom_style.html">atom_style
@ -1254,7 +1254,7 @@ pressure</A> command calculates pressure.
</UL> </UL>
<P>All but the first 3 calculate velocity biases (i.e. advection <P>All but the first 3 calculate velocity biases (i.e. advection
velocities) that are removed when computing the thermal temperature. velocities) that are removed when computing the thermal temperature.
<A HREF = "fix_temp_sphere.html">Fix temp/sphere</A> and <A HREF = "fix_temp_asphere.html">fix <A HREF = "compute_temp_sphere.html">Compute temp/sphere</A> and <A HREF = "compute_temp_asphere.html">compute
temp/asphere</A> compute kinetic energy for temp/asphere</A> compute kinetic energy for
extended particles that includes rotational degrees of freedom. They extended particles that includes rotational degrees of freedom. They
both allow, as an extra argument, which is another temperature compute both allow, as an extra argument, which is another temperature compute

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@ -662,10 +662,10 @@ LAMMPS can create XTC files directly (via "dump xtc") which is GROMACS
file format which can also be read by "VMD"_vmd for visualization. file format which can also be read by "VMD"_vmd for visualization.
See the "dump"_dump.html command for more information on XTC files. See the "dump"_dump.html command for more information on XTC files.
:link(pizza,http://www.cs.sandia.gov/~sjplimp/pizza.html) :link(pizza,http://www.sandia.gov/~sjplimp/pizza.html)
:link(vmd,http://www.ks.uiuc.edu/Research/vmd) :link(vmd,http://www.ks.uiuc.edu/Research/vmd)
:link(ensight,http://www.ensight.com) :link(ensight,http://www.ensight.com)
:link(atomeye,http://164.107.79.177/Archive/Graphics/A) :link(atomeye,http://mt.seas.upenn.edu/Archive/Graphics/A)
:line :line
@ -854,7 +854,7 @@ that generate torque:
"pair_style gran/no_history"_pair_gran.html "pair_style gran/no_history"_pair_gran.html
"pair_style dipole/cut"_pair_dipole.html "pair_style dipole/cut"_pair_dipole.html
"pair_style gayberne"_pair_gayberne.html "pair_style gayberne"_pair_gayberne.html
"pair_style resquared"_pair_resuared.html "pair_style resquared"_pair_resquared.html
"pair_style lubricate"_pair_lubricate.html :ul "pair_style lubricate"_pair_lubricate.html :ul
The "granular pair styles"_pair_gran.html are used with "atom_style The "granular pair styles"_pair_gran.html are used with "atom_style
@ -1243,8 +1243,8 @@ pressure"_compute_pressure.html command calculates pressure.
All but the first 3 calculate velocity biases (i.e. advection All but the first 3 calculate velocity biases (i.e. advection
velocities) that are removed when computing the thermal temperature. velocities) that are removed when computing the thermal temperature.
"Fix temp/sphere"_fix_temp_sphere.html and "fix "Compute temp/sphere"_compute_temp_sphere.html and "compute
temp/asphere"_fix_temp_asphere.html compute kinetic energy for temp/asphere"_compute_temp_asphere.html compute kinetic energy for
extended particles that includes rotational degrees of freedom. They extended particles that includes rotational degrees of freedom. They
both allow, as an extra argument, which is another temperature compute both allow, as an extra argument, which is another temperature compute
that subtracts a velocity bias. This allows the translational that subtracts a velocity bias. This allows the translational

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@ -237,7 +237,7 @@ molecular dynamics options:
<LI><A HREF = "temper.html">parallel tempering</A> <LI><A HREF = "temper.html">parallel tempering</A>
<LI><A HREF = "prd.html">parallel replica dynamics</A> <LI><A HREF = "prd.html">parallel replica dynamics</A>
<LI><A HREF = "pair_dsmc.html">Direct Simulation Monte Carlo</A> for low-density fluids <LI><A HREF = "pair_dsmc.html">Direct Simulation Monte Carlo</A> for low-density fluids
<LI><A HREF = "pair_peri.html">Peridynamics mesoscale modeling</A> <LI><A HREF = "pair_peri_pmb.html">Peridynamics mesoscale modeling</A>
<LI><A HREF = "fix_tmd.html">targeted</A> and <A HREF = "fix_smd.html">steered</A> molecular dynamics <LI><A HREF = "fix_tmd.html">targeted</A> and <A HREF = "fix_smd.html">steered</A> molecular dynamics
<LI><A HREF = "fix_ttm.html">two-temperature electron model</A> <LI><A HREF = "fix_ttm.html">two-temperature electron model</A>
</UL> </UL>
@ -485,7 +485,7 @@ add it to the Publications page of the <A HREF = "http://lammps.sandia.gov">LAMM
for a picture or movie for the Pictures or Movies pages. for a picture or movie for the Pictures or Movies pages.
</P> </P>
<P>The core group of LAMMPS developers is at Sandia National Labs. They <P>The core group of LAMMPS developers is at Sandia National Labs. They
include <A HREF = "http://www.cs.sandia.gov/~sjplimp">Steve Plimpton</A>, Paul Crozier, and Aidan Thompson and can include <A HREF = "http://www.sandia.gov/~sjplimp">Steve Plimpton</A>, Paul Crozier, and Aidan Thompson and can
be contacted via email: sjplimp, pscrozi, athomps at sandia.gov. be contacted via email: sjplimp, pscrozi, athomps at sandia.gov.
</P> </P>
<P>Here are various folks who have made significant contributions to <P>Here are various folks who have made significant contributions to

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@ -233,7 +233,7 @@ coupled rigid body integration via the "POEMS"_fix_poems.html library
"parallel tempering"_temper.html "parallel tempering"_temper.html
"parallel replica dynamics"_prd.html "parallel replica dynamics"_prd.html
"Direct Simulation Monte Carlo"_pair_dsmc.html for low-density fluids "Direct Simulation Monte Carlo"_pair_dsmc.html for low-density fluids
"Peridynamics mesoscale modeling"_pair_peri.html "Peridynamics mesoscale modeling"_pair_peri_pmb.html
"targeted"_fix_tmd.html and "steered"_fix_smd.html molecular dynamics "targeted"_fix_tmd.html and "steered"_fix_smd.html molecular dynamics
"two-temperature electron model"_fix_ttm.html :ul "two-temperature electron model"_fix_ttm.html :ul
@ -478,7 +478,7 @@ Here are various folks who have made significant contributions to
features in LAMMPS. The most recent contributions are at the top of features in LAMMPS. The most recent contributions are at the top of
the list. the list.
:link(sjp,http://www.cs.sandia.gov/~sjplimp) :link(sjp,http://www.sandia.gov/~sjplimp)
pair yukawa/colloid : Randy Schunk (Sandia) pair yukawa/colloid : Randy Schunk (Sandia)
fix wall/colloid : Jeremy Lechman (Sandia) fix wall/colloid : Jeremy Lechman (Sandia)

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@ -20,9 +20,9 @@ additional tools are provided with the LAMMPS distribution and are
described in this section. described in this section.
</P> </P>
<P>Our group has also written and released a separate toolkit called <P>Our group has also written and released a separate toolkit called
<A HREF = "http://www.cs.sandia.gov/~sjplimp/pizza.html">Pizza.py</A> which provides tools for doing setup, analysis, <A HREF = "http://www.sandia.gov/~sjplimp/pizza.html">Pizza.py</A> which provides tools for doing setup, analysis,
plotting, and visualization for LAMMPS simulations. Pizza.py is plotting, and visualization for LAMMPS simulations. Pizza.py is
written in <A HREF = "http://www.python.org">Python</A> and is available for download from <A HREF = "http://www.cs.sandia.gov/~sjplimp/pizza.html">the written in <A HREF = "http://www.python.org">Python</A> and is available for download from <A HREF = "http://www.sandia.gov/~sjplimp/pizza.html">the
Pizza.py WWW site</A>. Pizza.py WWW site</A>.
</P> </P>
@ -172,7 +172,7 @@ Greathouse at Sandia (jagreat at sandia.gov).
</H4> </H4>
<P>The lmp2cfg sub-directory contains a tool for converting LAMMPS output <P>The lmp2cfg sub-directory contains a tool for converting LAMMPS output
files into a series of *.cfg files which can be read into the files into a series of *.cfg files which can be read into the
<A HREF = "http://164.107.79.177/Archive/Graphics/A">AtomEye</A> visualizer. See <A HREF = "http://mt.seas.upenn.edu/Archive/Graphics/A">AtomEye</A> visualizer. See
the README file for more information. the README file for more information.
</P> </P>
<P>This tool was written by Ara Kooser at Sandia (askoose at sandia.gov). <P>This tool was written by Ara Kooser at Sandia (askoose at sandia.gov).
@ -281,7 +281,7 @@ that perform common LAMMPS post-processing tasks, like
<LI>sort the snapshots in a dump file by atom ID <LI>sort the snapshots in a dump file by atom ID
<LI>convert dump files into XYZ, CFG, or PDB format for viz by other packages <LI>convert dump files into XYZ, CFG, or PDB format for viz by other packages
</UL> </UL>
<P>These are simple scripts built on <A HREF = "http://www.cs.sandia.gov/~sjplimp/pizza.html">Pizza.py</A> modules. See the <P>These are simple scripts built on <A HREF = "http://www.sandia.gov/~sjplimp/pizza.html">Pizza.py</A> modules. See the
README for more info on Pizza.py and how to use these scripts. README for more info on Pizza.py and how to use these scripts.
</P> </P>
<HR> <HR>

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@ -22,7 +22,7 @@ plotting, and visualization for LAMMPS simulations. Pizza.py is
written in "Python"_python and is available for download from "the written in "Python"_python and is available for download from "the
Pizza.py WWW site"_pizza. Pizza.py WWW site"_pizza.
:link(pizza,http://www.cs.sandia.gov/~sjplimp/pizza.html) :link(pizza,http://www.sandia.gov/~sjplimp/pizza.html)
:link(python,http://www.python.org) :link(python,http://www.python.org)
Note that many users write their own setup or analysis tools or use Note that many users write their own setup or analysis tools or use
@ -168,7 +168,7 @@ lmp2cfg tool :h4,link(cfg)
The lmp2cfg sub-directory contains a tool for converting LAMMPS output The lmp2cfg sub-directory contains a tool for converting LAMMPS output
files into a series of *.cfg files which can be read into the files into a series of *.cfg files which can be read into the
"AtomEye"_http://164.107.79.177/Archive/Graphics/A visualizer. See "AtomEye"_http://mt.seas.upenn.edu/Archive/Graphics/A visualizer. See
the README file for more information. the README file for more information.
This tool was written by Ara Kooser at Sandia (askoose at sandia.gov). This tool was written by Ara Kooser at Sandia (askoose at sandia.gov).

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@ -40,7 +40,7 @@ command had been issued:
</P> </P>
<PRE>fix compute-ID_store_coord group-ID store/coord <PRE>fix compute-ID_store_coord group-ID store/coord
</PRE> </PRE>
<P>See the <A HREF = "fix_coord_original.html">fix store/coord</A> command for details. <P>See the <A HREF = "fix_store_coord.html">fix store/coord</A> command for details.
Note that the ID of the new fix is the compute-ID + underscore + Note that the ID of the new fix is the compute-ID + underscore +
"store_coord", and the group for the new fix is the same as the "store_coord", and the group for the new fix is the same as the
compute group. compute group.

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@ -37,7 +37,7 @@ command had been issued:
fix compute-ID_store_coord group-ID store/coord :pre fix compute-ID_store_coord group-ID store/coord :pre
See the "fix store/coord"_fix_coord_original.html command for details. See the "fix store/coord"_fix_store_coord.html command for details.
Note that the ID of the new fix is the compute-ID + underscore + Note that the ID of the new fix is the compute-ID + underscore +
"store_coord", and the group for the new fix is the same as the "store_coord", and the group for the new fix is the same as the
compute group. compute group.

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@ -63,7 +63,7 @@ particles, but they can be aspherical or spherical.
</P> </P>
<P><B>Related commands:</B> none <P><B>Related commands:</B> none
</P> </P>
<P><A HREF = "compute_rotate_sphere.html">compute erotate/sphere</A> <P><A HREF = "compute_erotate_sphere.html">compute erotate/sphere</A>
</P> </P>
<P><B>Default:</B> none <P><B>Default:</B> none
</P> </P>

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@ -60,6 +60,6 @@ particles, but they can be aspherical or spherical.
[Related commands:] none [Related commands:] none
"compute erotate/sphere"_compute_rotate_sphere.html "compute erotate/sphere"_compute_erotate_sphere.html
[Default:] none [Default:] none

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@ -56,7 +56,7 @@ contribute to the rotational energy.
</P> </P>
<P><B>Related commands:</B> <P><B>Related commands:</B>
</P> </P>
<P><A HREF = "compute_rotate_asphere.html">compute erotate/asphere</A> <P><A HREF = "compute_erotate_asphere.html">compute erotate/asphere</A>
</P> </P>
<P><B>Default:</B> none <P><B>Default:</B> none
</P> </P>

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@ -53,6 +53,6 @@ contribute to the rotational energy.
[Related commands:] [Related commands:]
"compute erotate/asphere"_compute_rotate_asphere.html "compute erotate/asphere"_compute_erotate_asphere.html
[Default:] none [Default:] none

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@ -34,7 +34,7 @@ or to calculate a thermal conductivity using the Green-Kubo formalism.
</P> </P>
<P>See the <A HREF = "fix_thermal_conductivity.html">fix thermal/conductivity</A> <P>See the <A HREF = "fix_thermal_conductivity.html">fix thermal/conductivity</A>
command for details on how to compute thermal conductivity in an command for details on how to compute thermal conductivity in an
alternate way, via the Muller-Plathe method. See the <A HREF = "fix_heat">fix alternate way, via the Muller-Plathe method. See the <A HREF = "fix_heat.html">fix
heat</A> command for a way to control the heat added or heat</A> command for a way to control the heat added or
subtracted to a group of atoms. subtracted to a group of atoms.
</P> </P>

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@ -32,7 +32,7 @@ or to calculate a thermal conductivity using the Green-Kubo formalism.
See the "fix thermal/conductivity"_fix_thermal_conductivity.html See the "fix thermal/conductivity"_fix_thermal_conductivity.html
command for details on how to compute thermal conductivity in an command for details on how to compute thermal conductivity in an
alternate way, via the Muller-Plathe method. See the "fix alternate way, via the Muller-Plathe method. See the "fix
heat"_fix_heat command for a way to control the heat added or heat"_fix_heat.html command for a way to control the heat added or
subtracted to a group of atoms. subtracted to a group of atoms.
The compute takes three arguments which are IDs of other The compute takes three arguments which are IDs of other

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@ -47,7 +47,7 @@ this option. The default is 2 or 3 for <A HREF = "dimension.html">2d or 3d
systems</A> which is a correction factor for an ensemble systems</A> which is a correction factor for an ensemble
of velocities with zero total linear momentum. You can use a negative of velocities with zero total linear momentum. You can use a negative
number for the <I>extra</I> parameter if you need to add number for the <I>extra</I> parameter if you need to add
degrees-of-freedom. See the <A HREF = "compute_temp_aspher.html">compute degrees-of-freedom. See the <A HREF = "compute_temp_asphere.html">compute
temp/asphere</A> command for an example. temp/asphere</A> command for an example.
</P> </P>
<P>The <I>dynamic</I> keyword determines whether the number of atoms N in the <P>The <I>dynamic</I> keyword determines whether the number of atoms N in the

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@ -41,7 +41,7 @@ systems"_dimension.html which is a correction factor for an ensemble
of velocities with zero total linear momentum. You can use a negative of velocities with zero total linear momentum. You can use a negative
number for the {extra} parameter if you need to add number for the {extra} parameter if you need to add
degrees-of-freedom. See the "compute degrees-of-freedom. See the "compute
temp/asphere"_compute_temp_aspher.html command for an example. temp/asphere"_compute_temp_asphere.html command for an example.
The {dynamic} keyword determines whether the number of atoms N in the The {dynamic} keyword determines whether the number of atoms N in the
compute group is re-computed each time a temperature is computed. compute group is re-computed each time a temperature is computed.

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@ -57,7 +57,7 @@ that performs thermostatting then this bias will be subtracted from
each atom, thermostatting of the remaining thermal velocity will be each atom, thermostatting of the remaining thermal velocity will be
performed, and the bias will be added back in. Thermostatting fixes performed, and the bias will be added back in. Thermostatting fixes
that work in this way include <A HREF = "fix_nh.html">fix nvt</A>, <A HREF = "fix_temp_rescale.html">fix that work in this way include <A HREF = "fix_nh.html">fix nvt</A>, <A HREF = "fix_temp_rescale.html">fix
temp/rescale</A>, <A HREF = "fix_temp_berendsen">fix temp/rescale</A>, <A HREF = "fix_temp_berendsen.html">fix
temp/berendsen</A>, and <A HREF = "fix_langevin.html">fix temp/berendsen</A>, and <A HREF = "fix_langevin.html">fix
langevin</A>. langevin</A>.
</P> </P>

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@ -55,7 +55,7 @@ each atom, thermostatting of the remaining thermal velocity will be
performed, and the bias will be added back in. Thermostatting fixes performed, and the bias will be added back in. Thermostatting fixes
that work in this way include "fix nvt"_fix_nh.html, "fix that work in this way include "fix nvt"_fix_nh.html, "fix
temp/rescale"_fix_temp_rescale.html, "fix temp/rescale"_fix_temp_rescale.html, "fix
temp/berendsen"_fix_temp_berendsen, and "fix temp/berendsen"_fix_temp_berendsen.html, and "fix
langevin"_fix_langevin.html. langevin"_fix_langevin.html.
This compute subtracts out degrees-of-freedom due to fixes that This compute subtracts out degrees-of-freedom due to fixes that

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@ -81,7 +81,7 @@ command that performs thermostatting then this bias will be subtracted
from each atom, thermostatting of the remaining thermal velocity will from each atom, thermostatting of the remaining thermal velocity will
be performed, and the bias will be added back in. Thermostatting be performed, and the bias will be added back in. Thermostatting
fixes that work in this way include <A HREF = "fix_nh.html">fix nvt</A>, <A HREF = "fix_temp_rescale.html">fix fixes that work in this way include <A HREF = "fix_nh.html">fix nvt</A>, <A HREF = "fix_temp_rescale.html">fix
temp/rescale</A>, <A HREF = "fix_temp_berendsen">fix temp/rescale</A>, <A HREF = "fix_temp_berendsen.html">fix
temp/berendsen</A>, and <A HREF = "fix_langevin.html">fix temp/berendsen</A>, and <A HREF = "fix_langevin.html">fix
langevin</A>. langevin</A>.
</P> </P>

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@ -79,7 +79,7 @@ from each atom, thermostatting of the remaining thermal velocity will
be performed, and the bias will be added back in. Thermostatting be performed, and the bias will be added back in. Thermostatting
fixes that work in this way include "fix nvt"_fix_nh.html, "fix fixes that work in this way include "fix nvt"_fix_nh.html, "fix
temp/rescale"_fix_temp_rescale.html, "fix temp/rescale"_fix_temp_rescale.html, "fix
temp/berendsen"_fix_temp_berendsen, and "fix temp/berendsen"_fix_temp_berendsen.html, and "fix
langevin"_fix_langevin.html. langevin"_fix_langevin.html.
This compute subtracts out degrees-of-freedom due to fixes that This compute subtracts out degrees-of-freedom due to fixes that

View File

@ -57,7 +57,7 @@ that performs thermostatting then this bias will be subtracted from
each atom, thermostatting of the remaining thermal velocity will be each atom, thermostatting of the remaining thermal velocity will be
performed, and the bias will be added back in. Thermostatting fixes performed, and the bias will be added back in. Thermostatting fixes
that work in this way include <A HREF = "fix_nh.html">fix nvt</A>, <A HREF = "fix_temp_rescale.html">fix that work in this way include <A HREF = "fix_nh.html">fix nvt</A>, <A HREF = "fix_temp_rescale.html">fix
temp/rescale</A>, <A HREF = "fix_temp_berendsen">fix temp/rescale</A>, <A HREF = "fix_temp_berendsen.html">fix
temp/berendsen</A>, and <A HREF = "fix_langevin.html">fix temp/berendsen</A>, and <A HREF = "fix_langevin.html">fix
langevin</A>. langevin</A>.
</P> </P>

View File

@ -55,7 +55,7 @@ each atom, thermostatting of the remaining thermal velocity will be
performed, and the bias will be added back in. Thermostatting fixes performed, and the bias will be added back in. Thermostatting fixes
that work in this way include "fix nvt"_fix_nh.html, "fix that work in this way include "fix nvt"_fix_nh.html, "fix
temp/rescale"_fix_temp_rescale.html, "fix temp/rescale"_fix_temp_rescale.html, "fix
temp/berendsen"_fix_temp_berendsen, and "fix temp/berendsen"_fix_temp_berendsen.html, and "fix
langevin"_fix_langevin.html. langevin"_fix_langevin.html.
This compute subtracts out degrees-of-freedom due to fixes that This compute subtracts out degrees-of-freedom due to fixes that

View File

@ -95,7 +95,7 @@ command that performs thermostatting then this bias will be subtracted
from each atom, thermostatting of the remaining thermal velocity will from each atom, thermostatting of the remaining thermal velocity will
be performed, and the bias will be added back in. Thermostatting be performed, and the bias will be added back in. Thermostatting
fixes that work in this way include <A HREF = "fix_nh.html">fix nvt</A>, <A HREF = "fix_temp_rescale.html">fix fixes that work in this way include <A HREF = "fix_nh.html">fix nvt</A>, <A HREF = "fix_temp_rescale.html">fix
temp/rescale</A>, <A HREF = "fix_temp_berendsen">fix temp/rescale</A>, <A HREF = "fix_temp_berendsen.html">fix
temp/berendsen</A>, and <A HREF = "fix_langevin.html">fix temp/berendsen</A>, and <A HREF = "fix_langevin.html">fix
langevin</A>. langevin</A>.
</P> </P>

View File

@ -88,7 +88,7 @@ from each atom, thermostatting of the remaining thermal velocity will
be performed, and the bias will be added back in. Thermostatting be performed, and the bias will be added back in. Thermostatting
fixes that work in this way include "fix nvt"_fix_nh.html, "fix fixes that work in this way include "fix nvt"_fix_nh.html, "fix
temp/rescale"_fix_temp_rescale.html, "fix temp/rescale"_fix_temp_rescale.html, "fix
temp/berendsen"_fix_temp_berendsen, and "fix temp/berendsen"_fix_temp_berendsen.html, and "fix
langevin"_fix_langevin.html. langevin"_fix_langevin.html.
This compute subtracts out degrees-of-freedom due to fixes that This compute subtracts out degrees-of-freedom due to fixes that

View File

@ -76,7 +76,7 @@ command that performs thermostatting then this bias will be subtracted
from each atom, thermostatting of the remaining thermal velocity will from each atom, thermostatting of the remaining thermal velocity will
be performed, and the bias will be added back in. Thermostatting be performed, and the bias will be added back in. Thermostatting
fixes that work in this way include <A HREF = "fix_nh.html">fix nvt</A>, <A HREF = "fix_temp_rescale.html">fix fixes that work in this way include <A HREF = "fix_nh.html">fix nvt</A>, <A HREF = "fix_temp_rescale.html">fix
temp/rescale</A>, <A HREF = "fix_temp_berendsen">fix temp/rescale</A>, <A HREF = "fix_temp_berendsen.html">fix
temp/berendsen</A>, and <A HREF = "fix_langevin.html">fix temp/berendsen</A>, and <A HREF = "fix_langevin.html">fix
langevin</A>. langevin</A>.
</P> </P>

View File

@ -73,7 +73,7 @@ from each atom, thermostatting of the remaining thermal velocity will
be performed, and the bias will be added back in. Thermostatting be performed, and the bias will be added back in. Thermostatting
fixes that work in this way include "fix nvt"_fix_nh.html, "fix fixes that work in this way include "fix nvt"_fix_nh.html, "fix
temp/rescale"_fix_temp_rescale.html, "fix temp/rescale"_fix_temp_rescale.html, "fix
temp/berendsen"_fix_temp_berendsen, and "fix temp/berendsen"_fix_temp_berendsen.html, and "fix
langevin"_fix_langevin.html. langevin"_fix_langevin.html.
This compute subtracts out degrees-of-freedom due to fixes that This compute subtracts out degrees-of-freedom due to fixes that

View File

@ -66,7 +66,7 @@ compute is used with a fix command that performs thermostatting then
this bias will be subtracted from each atom, thermostatting of the this bias will be subtracted from each atom, thermostatting of the
remaining thermal velocity will be performed, and the bias will be remaining thermal velocity will be performed, and the bias will be
added back in. Thermostatting fixes that work in this way include added back in. Thermostatting fixes that work in this way include
<A HREF = "fix_nh.html">fix nvt</A>, <A HREF = "fix_temp_rescale.html">fix temp/rescale</A>, <A HREF = "fix_temp_berendsen">fix <A HREF = "fix_nh.html">fix nvt</A>, <A HREF = "fix_temp_rescale.html">fix temp/rescale</A>, <A HREF = "fix_temp_berendsen.html">fix
temp/berendsen</A>, and <A HREF = "fix_langevin.html">fix temp/berendsen</A>, and <A HREF = "fix_langevin.html">fix
langevin</A>. This means any of the thermostatting langevin</A>. This means any of the thermostatting
fixes can operate on a geometric region of atoms, as defined by this fixes can operate on a geometric region of atoms, as defined by this

View File

@ -64,7 +64,7 @@ this bias will be subtracted from each atom, thermostatting of the
remaining thermal velocity will be performed, and the bias will be remaining thermal velocity will be performed, and the bias will be
added back in. Thermostatting fixes that work in this way include added back in. Thermostatting fixes that work in this way include
"fix nvt"_fix_nh.html, "fix temp/rescale"_fix_temp_rescale.html, "fix "fix nvt"_fix_nh.html, "fix temp/rescale"_fix_temp_rescale.html, "fix
temp/berendsen"_fix_temp_berendsen, and "fix temp/berendsen"_fix_temp_berendsen.html, and "fix
langevin"_fix_langevin.html. This means any of the thermostatting langevin"_fix_langevin.html. This means any of the thermostatting
fixes can operate on a geometric region of atoms, as defined by this fixes can operate on a geometric region of atoms, as defined by this
compute. compute.

View File

@ -123,7 +123,7 @@ individual values and the file itself.
<P>The <I>atom</I>, <I>local</I>, and <I>custom</I> styles create files in a simple text <P>The <I>atom</I>, <I>local</I>, and <I>custom</I> styles create files in a simple text
format that is self-explanatory when viewing a dump file. Many of the format that is self-explanatory when viewing a dump file. Many of the
LAMMPS <A HREF = "Section_tools.html">post-processing tools</A>, including LAMMPS <A HREF = "Section_tools.html">post-processing tools</A>, including
<A HREF = "http://www.cs.sandia.gov/~sjplimp/pizza.html">Pizza.py</A>, work with <A HREF = "http://www.sandia.gov/~sjplimp/pizza.html">Pizza.py</A>, work with
this format. this format.
</P> </P>
<P>For post-processing purposes the <I>atom</I> and <I>custom</I> text files are <P>For post-processing purposes the <I>atom</I> and <I>custom</I> text files are

View File

@ -113,7 +113,7 @@ individual values and the file itself.
The {atom}, {local}, and {custom} styles create files in a simple text The {atom}, {local}, and {custom} styles create files in a simple text
format that is self-explanatory when viewing a dump file. Many of the format that is self-explanatory when viewing a dump file. Many of the
LAMMPS "post-processing tools"_Section_tools.html, including LAMMPS "post-processing tools"_Section_tools.html, including
"Pizza.py"_http://www.cs.sandia.gov/~sjplimp/pizza.html, work with "Pizza.py"_http://www.sandia.gov/~sjplimp/pizza.html, work with
this format. this format.
For post-processing purposes the {atom} and {custom} text files are For post-processing purposes the {atom} and {custom} text files are

View File

@ -47,12 +47,12 @@ the group. This command can be used to give an additional push to
atoms in a simulation, such as for a simulation of Poiseuille flow in atoms in a simulation, such as for a simulation of Poiseuille flow in
a channel. a channel.
</P> </P>
<P>Any of the 3 quantities defining the force components can be <P>Any of the 3 quantities defining the force components can be specified
specified as an equal-style or atom-style <A HREF = "variable">variable</A>, namely as an equal-style or atom-style <A HREF = "variable.html">variable</A>, namely <I>fx</I>,
<I>fx</I>, <I>fy</I>, <I>fz</I>. If the value is a variable, it should be specified <I>fy</I>, <I>fz</I>. If the value is a variable, it should be specified as
as v_ID, where ID is the variable ID. In this case, the variable will v_ID, where ID is the variable ID. In this case, the variable will be
be evaluated each timestep, and its value used to determine the evaluated each timestep, and its value used to determine the force
force component. component.
</P> </P>
<P>Equal-style variables can specify formulas with various mathematical <P>Equal-style variables can specify formulas with various mathematical
functions, and include <A HREF = "thermo_style.html">thermo_style</A> command functions, and include <A HREF = "thermo_style.html">thermo_style</A> command

View File

@ -37,12 +37,12 @@ the group. This command can be used to give an additional push to
atoms in a simulation, such as for a simulation of Poiseuille flow in atoms in a simulation, such as for a simulation of Poiseuille flow in
a channel. a channel.
Any of the 3 quantities defining the force components can be Any of the 3 quantities defining the force components can be specified
specified as an equal-style or atom-style "variable"_variable, namely as an equal-style or atom-style "variable"_variable.html, namely {fx},
{fx}, {fy}, {fz}. If the value is a variable, it should be specified {fy}, {fz}. If the value is a variable, it should be specified as
as v_ID, where ID is the variable ID. In this case, the variable will v_ID, where ID is the variable ID. In this case, the variable will be
be evaluated each timestep, and its value used to determine the evaluated each timestep, and its value used to determine the force
force component. component.
Equal-style variables can specify formulas with various mathematical Equal-style variables can specify formulas with various mathematical
functions, and include "thermo_style"_thermo_style.html command functions, and include "thermo_style"_thermo_style.html command

View File

@ -205,7 +205,7 @@ conditions.
</P> </P>
<UL><LI><A HREF = "USER/atc/man_hardy_fields.html">fix_modify AtC transfer fields</A> <UL><LI><A HREF = "USER/atc/man_hardy_fields.html">fix_modify AtC transfer fields</A>
<LI><A HREF = "USER/atc/man_hardy_gradients.html">fix_modify AtC transfer gradients</A> <LI><A HREF = "USER/atc/man_hardy_gradients.html">fix_modify AtC transfer gradients</A>
<LI><A HREF = "USER/atc/man_hardy_rates.htm">fix_modify AtC transfer rates</A> <LI><A HREF = "USER/atc/man_hardy_rates.html">fix_modify AtC transfer rates</A>
<LI><A HREF = "USER/atc/man_hardy_computes.html">fix_modify AtC transfer computes</A> <LI><A HREF = "USER/atc/man_hardy_computes.html">fix_modify AtC transfer computes</A>
<LI><A HREF = "USER/atc/man_hardy_set.html">fix_modify AtC set</A> <LI><A HREF = "USER/atc/man_hardy_set.html">fix_modify AtC set</A>
<LI><A HREF = "USER/atc/man_hardy_on_the_fly.html">fix_modify AtC transfer on_the_fly</A> <LI><A HREF = "USER/atc/man_hardy_on_the_fly.html">fix_modify AtC transfer on_the_fly</A>
@ -214,7 +214,7 @@ conditions.
</UL> </UL>
<P>miscellaneous fix_modify commands: <P>miscellaneous fix_modify commands:
</P> </P>
<UL><LI><A HREF = "USER/atc/man_atom_element_map.htm">fix_modify AtC transfer atom_element_map</A> <UL><LI><A HREF = "USER/atc/man_atom_element_map.html">fix_modify AtC transfer atom_element_map</A>
<LI><A HREF = "USER/atc/man_neighbor_reset_frequency.html">fix_modify AtC transfer neighbor_reset_frequency</A> <LI><A HREF = "USER/atc/man_neighbor_reset_frequency.html">fix_modify AtC transfer neighbor_reset_frequency</A>
</UL> </UL>
<P><B>Default:</B> none <P><B>Default:</B> none

View File

@ -198,7 +198,7 @@ fix_modify commands for post-processing:
"fix_modify AtC transfer fields"_USER/atc/man_hardy_fields.html "fix_modify AtC transfer fields"_USER/atc/man_hardy_fields.html
"fix_modify AtC transfer gradients"_USER/atc/man_hardy_gradients.html "fix_modify AtC transfer gradients"_USER/atc/man_hardy_gradients.html
"fix_modify AtC transfer rates"_USER/atc/man_hardy_rates.htm "fix_modify AtC transfer rates"_USER/atc/man_hardy_rates.html
"fix_modify AtC transfer computes"_USER/atc/man_hardy_computes.html "fix_modify AtC transfer computes"_USER/atc/man_hardy_computes.html
"fix_modify AtC set"_USER/atc/man_hardy_set.html "fix_modify AtC set"_USER/atc/man_hardy_set.html
"fix_modify AtC transfer on_the_fly"_USER/atc/man_hardy_on_the_fly.html "fix_modify AtC transfer on_the_fly"_USER/atc/man_hardy_on_the_fly.html
@ -207,7 +207,7 @@ fix_modify commands for post-processing:
miscellaneous fix_modify commands: miscellaneous fix_modify commands:
"fix_modify AtC transfer atom_element_map"_USER/atc/man_atom_element_map.htm "fix_modify AtC transfer atom_element_map"_USER/atc/man_atom_element_map.html
"fix_modify AtC transfer neighbor_reset_frequency"_USER/atc/man_neighbor_reset_frequency.html :ul "fix_modify AtC transfer neighbor_reset_frequency"_USER/atc/man_neighbor_reset_frequency.html :ul
[Default:] none [Default:] none

View File

@ -56,9 +56,9 @@ same as specifying a 0.0 value, since that sets all forces to the same
average value without adding in any additional force. average value without adding in any additional force.
</P> </P>
<P>Any of the 3 quantities defining the force components can be specified <P>Any of the 3 quantities defining the force components can be specified
as an equal-style <A HREF = "variable">variable</A>, namely <I>fx</I>, <I>fy</I>, <I>fz</I>. If as an equal-style <A HREF = "variable.html">variable</A>, namely <I>fx</I>, <I>fy</I>, <I>fz</I>.
the value is a variable, it should be specified as v_ID, where ID is If the value is a variable, it should be specified as v_ID, where ID
the variable ID. In this case, the variable will be evaluated each is the variable ID. In this case, the variable will be evaluated each
timestep, and its value used to determine the average force. timestep, and its value used to determine the average force.
</P> </P>
<P>Equal-style variables can specify formulas with various mathematical <P>Equal-style variables can specify formulas with various mathematical

View File

@ -46,9 +46,9 @@ same as specifying a 0.0 value, since that sets all forces to the same
average value without adding in any additional force. average value without adding in any additional force.
Any of the 3 quantities defining the force components can be specified Any of the 3 quantities defining the force components can be specified
as an equal-style "variable"_variable, namely {fx}, {fy}, {fz}. If as an equal-style "variable"_variable.html, namely {fx}, {fy}, {fz}.
the value is a variable, it should be specified as v_ID, where ID is If the value is a variable, it should be specified as v_ID, where ID
the variable ID. In this case, the variable will be evaluated each is the variable ID. In this case, the variable will be evaluated each
timestep, and its value used to determine the average force. timestep, and its value used to determine the average force.
Equal-style variables can specify formulas with various mathematical Equal-style variables can specify formulas with various mathematical

View File

@ -419,7 +419,7 @@ not remapped even if <I>remap</I> is set to <I>v</I>, since <A HREF = "fix_nvt_s
nvt/sllod</A> does not currently do anything special nvt/sllod</A> does not currently do anything special
for rigid particles. If you wish to perform a NEMD simulation of for rigid particles. If you wish to perform a NEMD simulation of
rigid particles, you can either thermostat them independently or rigid particles, you can either thermostat them independently or
include a background fluid and thermostat the fluid via <A HREF = "fix_nvt_sllod">fix include a background fluid and thermostat the fluid via <A HREF = "fix_nvt_sllod.html">fix
nvt/sllod</A>. nvt/sllod</A>.
</P> </P>
<P>The <I>units</I> keyword determines the meaning of the distance units used <P>The <I>units</I> keyword determines the meaning of the distance units used

View File

@ -410,7 +410,7 @@ nvt/sllod"_fix_nvt_sllod.html does not currently do anything special
for rigid particles. If you wish to perform a NEMD simulation of for rigid particles. If you wish to perform a NEMD simulation of
rigid particles, you can either thermostat them independently or rigid particles, you can either thermostat them independently or
include a background fluid and thermostat the fluid via "fix include a background fluid and thermostat the fluid via "fix
nvt/sllod"_fix_nvt_sllod. nvt/sllod"_fix_nvt_sllod.html.
The {units} keyword determines the meaning of the distance units used The {units} keyword determines the meaning of the distance units used
to define various arguments. A {box} value selects standard distance to define various arguments. A {box} value selects standard distance

View File

@ -67,8 +67,8 @@ or <A HREF = "fix_temp_rescale.html">fix temp/rescale</A> in that energy is
added/subtracted continually. Thus if there isn't another mechanism added/subtracted continually. Thus if there isn't another mechanism
in place to counterbalance this effect, the entire system will heat or in place to counterbalance this effect, the entire system will heat or
cool continuously. You can use multiple heat fixes so that the net cool continuously. You can use multiple heat fixes so that the net
energy change is 0.0 or use <A HREF = "fix_viscous">fix viscous</A> to drain energy energy change is 0.0 or use <A HREF = "fix_viscous.html">fix viscous</A> to drain
from the system. energy from the system.
</P> </P>
<P>This fix does not change the coordinates of its atoms; it only scales <P>This fix does not change the coordinates of its atoms; it only scales
their velocities. Thus you must still use an integration fix their velocities. Thus you must still use an integration fix

View File

@ -57,8 +57,8 @@ or "fix temp/rescale"_fix_temp_rescale.html in that energy is
added/subtracted continually. Thus if there isn't another mechanism added/subtracted continually. Thus if there isn't another mechanism
in place to counterbalance this effect, the entire system will heat or in place to counterbalance this effect, the entire system will heat or
cool continuously. You can use multiple heat fixes so that the net cool continuously. You can use multiple heat fixes so that the net
energy change is 0.0 or use "fix viscous"_fix_viscous to drain energy energy change is 0.0 or use "fix viscous"_fix_viscous.html to drain
from the system. energy from the system.
This fix does not change the coordinates of its atoms; it only scales This fix does not change the coordinates of its atoms; it only scales
their velocities. Thus you must still use an integration fix their velocities. Thus you must still use an integration fix

View File

@ -98,8 +98,8 @@ the plane's current position will feel no force. Vice versa if <I>side</I>
is specified as <I>hi</I>. is specified as <I>hi</I>.
</P> </P>
<P>Any of the 4 quantities defining a spherical indenter's geometry can <P>Any of the 4 quantities defining a spherical indenter's geometry can
be specified as an equal-style <A HREF = "variable">variable</A>, namely <I>x</I>, <I>y</I>, be specified as an equal-style <A HREF = "variable.html">variable</A>, namely <I>x</I>,
<I>z</I>, or <I>R</I>. Similarly, for a cylindrical indenter, any of <I>c1</I>, <I>y</I>, <I>z</I>, or <I>R</I>. Similarly, for a cylindrical indenter, any of <I>c1</I>,
<I>c2</I>, or <I>R</I>, can be a variable. For a planar indenter, <I>pos</I> can be <I>c2</I>, or <I>R</I>, can be a variable. For a planar indenter, <I>pos</I> can be
a variable. If the value is a variable, it should be specified as a variable. If the value is a variable, it should be specified as
v_ID, where ID is the variable ID. In this case, the variable will be v_ID, where ID is the variable ID. In this case, the variable will be

View File

@ -89,8 +89,8 @@ the plane's current position will feel no force. Vice versa if {side}
is specified as {hi}. is specified as {hi}.
Any of the 4 quantities defining a spherical indenter's geometry can Any of the 4 quantities defining a spherical indenter's geometry can
be specified as an equal-style "variable"_variable, namely {x}, {y}, be specified as an equal-style "variable"_variable.html, namely {x},
{z}, or {R}. Similarly, for a cylindrical indenter, any of {c1}, {y}, {z}, or {R}. Similarly, for a cylindrical indenter, any of {c1},
{c2}, or {R}, can be a variable. For a planar indenter, {pos} can be {c2}, or {R}, can be a variable. For a planar indenter, {pos} can be
a variable. If the value is a variable, it should be specified as a variable. If the value is a variable, it should be specified as
v_ID, where ID is the variable ID. In this case, the variable will be v_ID, where ID is the variable ID. In this case, the variable will be

View File

@ -51,7 +51,7 @@ keyword = <I>temp</I> or <I>iso</I> or <I>aniso</I> or <I>tri</I> or <I>x</I> or
<PRE>fix 1 all nvt temp 300.0 300.0 100.0 <PRE>fix 1 all nvt temp 300.0 300.0 100.0
fix 1 water npt temp 300.0 300.0 100.0 iso 0.0 0.0 1000.0 fix 1 water npt temp 300.0 300.0 100.0 iso 0.0 0.0 1000.0
fix 2 jello npt temp 300.0 300.0 100.0 tri 5.0 5.0 1000.0 fix 2 jello npt temp 300.0 300.0 100.0 tri 5.0 5.0 1000.0
fix 2 ice nph temp 273.15 273.15 x 1.0 1.0 0.5 y 2.0 2.0 0.5 z 3.0 3.0 0.5 yz 0.1 0.1 0.5 xz 0.2 0.2 0.5 xy 0.3 0.3 0.5 nreset 1000 fix 2 ice nph x 1.0 1.0 0.5 y 2.0 2.0 0.5 z 3.0 3.0 0.5 yz 0.1 0.1 0.5 xz 0.2 0.2 0.5 xy 0.3 0.3 0.5 nreset 1000
</PRE> </PRE>
<P><B>Description:</B> <P><B>Description:</B>
</P> </P>

View File

@ -43,7 +43,7 @@ keyword = {temp} or {iso} or {aniso} or {tri} or {x} or {y} or {z} or {xy} or {y
fix 1 all nvt temp 300.0 300.0 100.0 fix 1 all nvt temp 300.0 300.0 100.0
fix 1 water npt temp 300.0 300.0 100.0 iso 0.0 0.0 1000.0 fix 1 water npt temp 300.0 300.0 100.0 iso 0.0 0.0 1000.0
fix 2 jello npt temp 300.0 300.0 100.0 tri 5.0 5.0 1000.0 fix 2 jello npt temp 300.0 300.0 100.0 tri 5.0 5.0 1000.0
fix 2 ice nph temp 273.15 273.15 x 1.0 1.0 0.5 y 2.0 2.0 0.5 z 3.0 3.0 0.5 yz 0.1 0.1 0.5 xz 0.2 0.2 0.5 xy 0.3 0.3 0.5 nreset 1000 :pre fix 2 ice nph x 1.0 1.0 0.5 y 2.0 2.0 0.5 z 3.0 3.0 0.5 yz 0.1 0.1 0.5 xz 0.2 0.2 0.5 xy 0.3 0.3 0.5 nreset 1000 :pre
[Description:] [Description:]

View File

@ -75,10 +75,10 @@ thermostatting and barostatting.
ability to specify the 3 diagonal components of an external stress ability to specify the 3 diagonal components of an external stress
tensor, and to couple various of these components together so that the tensor, and to couple various of these components together so that the
dimensions they represent are varied together during a dimensions they represent are varied together during a
constant-pressure simulation. Unlike the <A HREF = "fix_npt.html">fix npt</A> and constant-pressure simulation. Unlike the <A HREF = "fix_nh.html">fix npt</A> and
<A HREF = "fix_nph.html">fix nph</A> commands, this fix cannot be used with <A HREF = "fix_nh.html">fix nph</A> commands, this fix cannot be used with triclinic
triclinic (non-orthogonal) simulation boxes to control all 6 (non-orthogonal) simulation boxes to control all 6 components of the
components of the general pressure tensor. general pressure tensor.
</P> </P>
<P>The target pressures for each of the 3 diagonal components of the <P>The target pressures for each of the 3 diagonal components of the
stress tensor can be specified independently via the <I>x</I>, <I>y</I>, <I>z</I>, stress tensor can be specified independently via the <I>x</I>, <I>y</I>, <I>z</I>,

View File

@ -69,10 +69,10 @@ The barostat is specified using one or more of the {iso}, {aniso},
ability to specify the 3 diagonal components of an external stress ability to specify the 3 diagonal components of an external stress
tensor, and to couple various of these components together so that the tensor, and to couple various of these components together so that the
dimensions they represent are varied together during a dimensions they represent are varied together during a
constant-pressure simulation. Unlike the "fix npt"_fix_npt.html and constant-pressure simulation. Unlike the "fix npt"_fix_nh.html and
"fix nph"_fix_nph.html commands, this fix cannot be used with "fix nph"_fix_nh.html commands, this fix cannot be used with triclinic
triclinic (non-orthogonal) simulation boxes to control all 6 (non-orthogonal) simulation boxes to control all 6 components of the
components of the general pressure tensor. general pressure tensor.
The target pressures for each of the 3 diagonal components of the The target pressures for each of the 3 diagonal components of the
stress tensor can be specified independently via the {x}, {y}, {z}, stress tensor can be specified independently via the {x}, {y}, {z},

View File

@ -251,14 +251,14 @@ modified when the center-of-mass of the rigid body moves across a
periodic boundary. They are not incremented/decremented as they would periodic boundary. They are not incremented/decremented as they would
be for non-rigid atoms. This change does not affect dynamics, but be for non-rigid atoms. This change does not affect dynamics, but
means that any diagnostic computation based on the atomic image flag means that any diagnostic computation based on the atomic image flag
values must be adjusted accordingly. For example, the <A HREF = "fix_msd.html">fix values must be adjusted accordingly. For example, the <A HREF = "compute_msd.html">compute
msd</A> will not compute the expected mean-squared msd</A> will not compute the expected mean-squared
displacement for such atoms, and the image flag values written to a displacement for such atoms, and the image flag values written to a
<A HREF = "dump.html">dump file</A> will be different than they would be if the <A HREF = "dump.html">dump file</A> will be different than they would be if the
atoms were not in a rigid body. It also means that if you have bonds atoms were not in a rigid body. It also means that if you have bonds
between a pair of rigid bodies and the bond straddles a periodic between a pair of rigid bodies and the bond straddles a periodic
boundary, you cannot use the <A HREF = "replicate">replicate</A> command to increase boundary, you cannot use the <A HREF = "replicate.html">replicate</A> command to
the system size. increase the system size.
</P> </P>
<HR> <HR>

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@ -240,14 +240,14 @@ modified when the center-of-mass of the rigid body moves across a
periodic boundary. They are not incremented/decremented as they would periodic boundary. They are not incremented/decremented as they would
be for non-rigid atoms. This change does not affect dynamics, but be for non-rigid atoms. This change does not affect dynamics, but
means that any diagnostic computation based on the atomic image flag means that any diagnostic computation based on the atomic image flag
values must be adjusted accordingly. For example, the "fix values must be adjusted accordingly. For example, the "compute
msd"_fix_msd.html will not compute the expected mean-squared msd"_compute_msd.html will not compute the expected mean-squared
displacement for such atoms, and the image flag values written to a displacement for such atoms, and the image flag values written to a
"dump file"_dump.html will be different than they would be if the "dump file"_dump.html will be different than they would be if the
atoms were not in a rigid body. It also means that if you have bonds atoms were not in a rigid body. It also means that if you have bonds
between a pair of rigid bodies and the bond straddles a periodic between a pair of rigid bodies and the bond straddles a periodic
boundary, you cannot use the "replicate"_replicate command to increase boundary, you cannot use the "replicate"_replicate.html command to
the system size. increase the system size.
:line :line

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@ -49,12 +49,12 @@ force, assuming their initial velocity zero.
<P>Any of the fx,fy,fz values can be specified as NULL which means do not <P>Any of the fx,fy,fz values can be specified as NULL which means do not
alter the force component in that dimension. alter the force component in that dimension.
</P> </P>
<P>Any of the 3 quantities defining the force components can be <P>Any of the 3 quantities defining the force components can be specified
specified as an equal-style or atom-style <A HREF = "variable">variable</A>, namely as an equal-style or atom-style <A HREF = "variable.html">variable</A>, namely <I>fx</I>,
<I>fx</I>, <I>fy</I>, <I>fz</I>. If the value is a variable, it should be specified <I>fy</I>, <I>fz</I>. If the value is a variable, it should be specified as
as v_ID, where ID is the variable ID. In this case, the variable will v_ID, where ID is the variable ID. In this case, the variable will be
be evaluated each timestep, and its value used to determine the evaluated each timestep, and its value used to determine the force
force component. component.
</P> </P>
<P>Equal-style variables can specify formulas with various mathematical <P>Equal-style variables can specify formulas with various mathematical
functions, and include <A HREF = "thermo_style.html">thermo_style</A> command functions, and include <A HREF = "thermo_style.html">thermo_style</A> command

View File

@ -39,12 +39,12 @@ force, assuming their initial velocity zero.
Any of the fx,fy,fz values can be specified as NULL which means do not Any of the fx,fy,fz values can be specified as NULL which means do not
alter the force component in that dimension. alter the force component in that dimension.
Any of the 3 quantities defining the force components can be Any of the 3 quantities defining the force components can be specified
specified as an equal-style or atom-style "variable"_variable, namely as an equal-style or atom-style "variable"_variable.html, namely {fx},
{fx}, {fy}, {fz}. If the value is a variable, it should be specified {fy}, {fz}. If the value is a variable, it should be specified as
as v_ID, where ID is the variable ID. In this case, the variable will v_ID, where ID is the variable ID. In this case, the variable will be
be evaluated each timestep, and its value used to determine the evaluated each timestep, and its value used to determine the force
force component. component.
Equal-style variables can specify formulas with various mathematical Equal-style variables can specify formulas with various mathematical
functions, and include "thermo_style"_thermo_style.html command functions, and include "thermo_style"_thermo_style.html command

View File

@ -87,7 +87,7 @@ minimization</A>.
<P><B>Related commands:</B> <P><B>Related commands:</B>
</P> </P>
<P><A HREF = "compute_msd.html">compute msd</A>, <A HREF = "compute_displace_atom.html">compute <P><A HREF = "compute_msd.html">compute msd</A>, <A HREF = "compute_displace_atom.html">compute
displace/atom</A>, <A HREF = "compute_store_force.html">compute displace/atom</A>, <A HREF = "fix_store_force.html">fix
store/force</A> store/force</A>
</P> </P>
<P><B>Default:</B> <P><B>Default:</B>

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@ -79,8 +79,8 @@ minimization"_minimize.html.
[Related commands:] [Related commands:]
"compute msd"_compute_msd.html, "compute "compute msd"_compute_msd.html, "compute
displace/atom"_compute_displace_atom.html, "compute displace/atom"_compute_displace_atom.html, "fix
store/force"_compute_store_force.html store/force"_fix_store_force.html
[Default:] [Default:]

View File

@ -70,7 +70,7 @@ minimization</A>.
</P> </P>
<P><B>Related commands:</B> <P><B>Related commands:</B>
</P> </P>
<P><A HREF = "compute_store_coord.html">compute store/coord</A> <P><A HREF = "fix_store_coord.html">fix store/coord</A>
</P> </P>
<P><B>Default:</B> none <P><B>Default:</B> none
</P> </P>

View File

@ -67,6 +67,6 @@ minimization"_minimize.html.
[Related commands:] [Related commands:]
"compute store/coord"_compute_store_coord.html "fix store/coord"_fix_store_coord.html
[Default:] none [Default:] none

View File

@ -192,7 +192,7 @@ minimization</A>.
<P><B>Restrictions:</B> <P><B>Restrictions:</B>
</P> </P>
<P>This fix can only be used for 3d simulations and orthogonal <P>This fix can only be used for 3d simulations and orthogonal
simlulation boxes. You must use periodic <A HREF = "doc/boundary.html">boundary</A> simlulation boxes. You must use periodic <A HREF = "boundary.html">boundary</A>
conditions with this fix. conditions with this fix.
</P> </P>
<P><B>Related commands:</B> <P><B>Related commands:</B>

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@ -189,7 +189,7 @@ minimization"_minimize.html.
[Restrictions:] [Restrictions:]
This fix can only be used for 3d simulations and orthogonal This fix can only be used for 3d simulations and orthogonal
simlulation boxes. You must use periodic "boundary"_doc/boundary.html simlulation boxes. You must use periodic "boundary"_boundary.html
conditions with this fix. conditions with this fix.
[Related commands:] [Related commands:]

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@ -60,14 +60,14 @@ This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>
<P>A reflecting wall should not be used with rigid bodies such as those <P>A reflecting wall should not be used with rigid bodies such as those
defined by a "fix rigid" command. This is because the wall/reflect defined by a "fix rigid" command. This is because the wall/reflect
displaces atoms directly rather than exerts a force on them. For displaces atoms directly rather than exerts a force on them. For
rigid bodies, use a soft wall instead, such as <A HREF = "fix_wall_lj93.html">fix rigid bodies, use a soft wall instead, such as <A HREF = "fix_wall.html">fix
wall/lj93</A>. LAMMPS will flag the use of a rigid wall/lj93</A>. LAMMPS will flag the use of a rigid
fix with fix wall/reflect with a warning, but will not generate an fix with fix wall/reflect with a warning, but will not generate an
error. error.
</P> </P>
<P><B>Related commands:</B> <P><B>Related commands:</B>
</P> </P>
<P><A HREF = "fix_wall_lj93.html">fix wall/lj93</A> command <P><A HREF = "fix_wall.html">fix wall/lj93</A> command
</P> </P>
<P><B>Default:</B> none <P><B>Default:</B> none
</P> </P>

View File

@ -58,13 +58,13 @@ A reflecting wall should not be used with rigid bodies such as those
defined by a "fix rigid" command. This is because the wall/reflect defined by a "fix rigid" command. This is because the wall/reflect
displaces atoms directly rather than exerts a force on them. For displaces atoms directly rather than exerts a force on them. For
rigid bodies, use a soft wall instead, such as "fix rigid bodies, use a soft wall instead, such as "fix
wall/lj93"_fix_wall_lj93.html. LAMMPS will flag the use of a rigid wall/lj93"_fix_wall.html. LAMMPS will flag the use of a rigid
fix with fix wall/reflect with a warning, but will not generate an fix with fix wall/reflect with a warning, but will not generate an
error. error.
[Related commands:] [Related commands:]
"fix wall/lj93"_fix_wall_lj93.html command "fix wall/lj93"_fix_wall.html command
[Default:] none [Default:] none

View File

@ -106,7 +106,7 @@ group. This group cannot be deleted.
<P><B>Related commands:</B> <P><B>Related commands:</B>
</P> </P>
<P><A HREF = "dump.html">dump</A>, <A HREF = "fix.html">fix</A>, <A HREF = "region.html">region</A>, <P><A HREF = "dump.html">dump</A>, <A HREF = "fix.html">fix</A>, <A HREF = "region.html">region</A>,
<A HREF = "temperature.html">temperature</A>, <A HREF = "velocity.html">velocity</A> <A HREF = "velocity.html">velocity</A>
</P> </P>
<P><B>Default:</B> <P><B>Default:</B>
</P> </P>

View File

@ -101,7 +101,7 @@ There can be no more than 32 groups defined at one time, including
[Related commands:] [Related commands:]
"dump"_dump.html, "fix"_fix.html, "region"_region.html, "dump"_dump.html, "fix"_fix.html, "region"_region.html,
"temperature"_temperature.html, "velocity"_velocity.html "velocity"_velocity.html
[Default:] [Default:]

View File

@ -108,9 +108,10 @@ style <I>pppm/tip4p</I> and vice versa.
</P> </P>
<P><B>Related commands:</B> <P><B>Related commands:</B>
</P> </P>
<P><A HREF = "kspace_modify.html">kspace_modify</A>, <A HREF = "pair_style.html">pair_style</A> <P><A HREF = "kspace_modify.html">kspace_modify</A>, <A HREF = "pair_lj.html">pair_style
lj/cut/coul/long, <A HREF = "pair_style.html">pair_style</A> lj/charmm/coul/long, lj/cut/coul/long</A>, <A HREF = "pair_charmm.html">pair_style
<A HREF = "pair_style">pair_style</A> lj/coul, <A HREF = "pair_style">pair_style</A> buck/coul lj/charmm/coul/long</A>, <A HREF = "pair_lj_coul.html">pair_style
lj/coul</A>, <A HREF = "pair_buck.html">pair_style buck/coul/long</A>
</P> </P>
<P><B>Default:</B> <P><B>Default:</B>
</P> </P>

View File

@ -103,9 +103,10 @@ style {pppm/tip4p} and vice versa.
[Related commands:] [Related commands:]
"kspace_modify"_kspace_modify.html, "pair_style"_pair_style.html "kspace_modify"_kspace_modify.html, "pair_style
lj/cut/coul/long, "pair_style"_pair_style.html lj/charmm/coul/long, lj/cut/coul/long"_pair_lj.html, "pair_style
"pair_style"_pair_style lj/coul, "pair_style"_pair_style buck/coul lj/charmm/coul/long"_pair_charmm.html, "pair_style
lj/coul"_pair_lj_coul.html, "pair_style buck/coul/long"_pair_buck.html
[Default:] [Default:]

View File

@ -127,7 +127,7 @@ simulation box.
scaled when mapping it into the simulation box. I.e. it determines a scaled when mapping it into the simulation box. I.e. it determines a
multiplicative factor to apply to the unit cell, to convert it to a multiplicative factor to apply to the unit cell, to convert it to a
lattice of the desired size and distance units in the simulation box. lattice of the desired size and distance units in the simulation box.
The meaning of the <I>scale</I> argument depends on the <A HREF = "unit.html">units</A> The meaning of the <I>scale</I> argument depends on the <A HREF = "units.html">units</A>
being used in your simulation. being used in your simulation.
</P> </P>
<P>For all unit styles except <I>lj</I>, the scale argument is specified in <P>For all unit styles except <I>lj</I>, the scale argument is specified in

View File

@ -119,7 +119,7 @@ The {scale} argument determines how the size of the unit cell will be
scaled when mapping it into the simulation box. I.e. it determines a scaled when mapping it into the simulation box. I.e. it determines a
multiplicative factor to apply to the unit cell, to convert it to a multiplicative factor to apply to the unit cell, to convert it to a
lattice of the desired size and distance units in the simulation box. lattice of the desired size and distance units in the simulation box.
The meaning of the {scale} argument depends on the "units"_unit.html The meaning of the {scale} argument depends on the "units"_units.html
being used in your simulation. being used in your simulation.
For all unit styles except {lj}, the scale argument is specified in For all unit styles except {lj}, the scale argument is specified in

View File

@ -1,5 +1,5 @@
<HTML> <HTML>
<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Page</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Chapter_commands.html#comm">LAMMPS Commands</A> <CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Page</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A>
</CENTER> </CENTER>

View File

@ -2,7 +2,7 @@
:link(lws,http://lammps.sandia.gov) :link(lws,http://lammps.sandia.gov)
:link(ld,Manual.html) :link(ld,Manual.html)
:link(lc,Chapter_commands.html#comm) :link(lc,Section_commands.html#comm)
:line :line
min_style command :h3 min_style command :h3

View File

@ -170,13 +170,14 @@ minimum to the specified energy or force tolerance.
</P> </P>
<P>Note that a cutoff Lennard-Jones potential (and others) can be shifted <P>Note that a cutoff Lennard-Jones potential (and others) can be shifted
so that its energy is 0.0 at the cutoff via the so that its energy is 0.0 at the cutoff via the
<A HREF = "pair_modify">pair_modify</A> command. See the doc pages for inidividual <A HREF = "pair_modify.html">pair_modify</A> command. See the doc pages for
<A HREF = "pair_style.html">pair styles</A> for details. Note that Coulombic inidividual <A HREF = "pair_style.html">pair styles</A> for details. Note that
potentials always have a cutoff, unless versions with a long-range Coulombic potentials always have a cutoff, unless versions with a
component are used (e.g. <A HREF = "pair_lj.html">pair_style lj/cut/coul/long</A>). long-range component are used (e.g. <A HREF = "pair_lj.html">pair_style
The CHARMM potentials go to 0.0 at the cutoff (e.g. <A HREF = "pair_charmm.html</I>">pair_style lj/cut/coul/long</A>). The CHARMM potentials go to 0.0 at
lj/charmm/coul/charmm</A>, as do the GROMACS potentials the cutoff (e.g. <A HREF = "pair_charmm.html">pair_style lj/charmm/coul/charmm</A>),
(e.g. <A HREF = "pair_gromacs.html</I>">pair_style lj/gromacs</A>. as do the GROMACS potentials (e.g. <A HREF = "pair_gromacs.html">pair_style
lj/gromacs</A>).
</P> </P>
<P>If a soft potential (<A HREF = "pair_soft.html">pair_style soft</A>) is used the <P>If a soft potential (<A HREF = "pair_soft.html">pair_style soft</A>) is used the
Astop value is used for the prefactor (no time dependence). Astop value is used for the prefactor (no time dependence).

View File

@ -167,13 +167,14 @@ minimum to the specified energy or force tolerance.
Note that a cutoff Lennard-Jones potential (and others) can be shifted Note that a cutoff Lennard-Jones potential (and others) can be shifted
so that its energy is 0.0 at the cutoff via the so that its energy is 0.0 at the cutoff via the
"pair_modify"_pair_modify command. See the doc pages for inidividual "pair_modify"_pair_modify.html command. See the doc pages for
"pair styles"_pair_style.html for details. Note that Coulombic inidividual "pair styles"_pair_style.html for details. Note that
potentials always have a cutoff, unless versions with a long-range Coulombic potentials always have a cutoff, unless versions with a
component are used (e.g. "pair_style lj/cut/coul/long"_pair_lj.html). long-range component are used (e.g. "pair_style
The CHARMM potentials go to 0.0 at the cutoff (e.g. "pair_style lj/cut/coul/long"_pair_lj.html). The CHARMM potentials go to 0.0 at
lj/charmm/coul/charmm"_pair_charmm.html}, as do the GROMACS potentials the cutoff (e.g. "pair_style lj/charmm/coul/charmm"_pair_charmm.html),
(e.g. "pair_style lj/gromacs"_pair_gromacs.html}. as do the GROMACS potentials (e.g. "pair_style
lj/gromacs"_pair_gromacs.html).
If a soft potential ("pair_style soft"_pair_soft.html) is used the If a soft potential ("pair_style soft"_pair_soft.html) is used the
Astop value is used for the prefactor (no time dependence). Astop value is used for the prefactor (no time dependence).

View File

@ -120,8 +120,7 @@ LAMMPS</A> section for more info.
</P> </P>
<P><B>Related commands:</B> <P><B>Related commands:</B>
</P> </P>
<P><A HREF = "pair_coeff.html">pair_coeff</A>, <A HREF = "fix_nve_dipole.html">fix nve/dipole</A>, <P><A HREF = "pair_coeff.html">pair_coeff</A>
<A HREF = "compute_temp_dipole.html">compute temp/dipole</A>
</P> </P>
<P><B>Default:</B> none <P><B>Default:</B> none
</P> </P>

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@ -117,8 +117,7 @@ LAMMPS"_Section_start.html#2_3 section for more info.
[Related commands:] [Related commands:]
"pair_coeff"_pair_coeff.html, "fix nve/dipole"_fix_nve_dipole.html, "pair_coeff"_pair_coeff.html
"compute temp/dipole"_compute_temp_dipole.html
[Default:] none [Default:] none

View File

@ -105,7 +105,7 @@ as described below.
</P> </P>
<P>If you want there to be no interactions between a particular pair of <P>If you want there to be no interactions between a particular pair of
atom types, you have 3 choices. You can assign the type pair to some atom types, you have 3 choices. You can assign the type pair to some
sub-style and use the <A HREF = "neigh_modify">neigh_modify exclude type</A> sub-style and use the <A HREF = "neigh_modify.html">neigh_modify exclude type</A>
command. You can assign it to some sub-style and set the coefficients command. You can assign it to some sub-style and set the coefficients
so that there is effectively no interaction (e.g. epsilon = 0.0 in a so that there is effectively no interaction (e.g. epsilon = 0.0 in a
LJ potential). Or, for <I>hybrid</I> and <I>hybrid/overlay</I> simulations, you LJ potential). Or, for <I>hybrid</I> and <I>hybrid/overlay</I> simulations, you
@ -147,11 +147,11 @@ associated sub-style supports it.
</P> </P>
<P>For the hybrid pair styles, the list of sub-styles and their <P>For the hybrid pair styles, the list of sub-styles and their
respective settings are written to <A HREF = "restart.html">binary restart respective settings are written to <A HREF = "restart.html">binary restart
files</A>, so a pair_style command does not need to files</A>, so a <A HREF = "pair_style.html">pair_style</A> command does
specified in an input script that reads a restart file. However, the not need to specified in an input script that reads a restart file.
coefficient information is not stored in the restart file. Thus, However, the coefficient information is not stored in the restart
pair_coeff commands need to be re-specified in the restart input file. Thus, pair_coeff commands need to be re-specified in the
script. restart input script.
</P> </P>
<P>These pair styles support the use of the <I>inner</I>, <I>middle</I>, and <P>These pair styles support the use of the <I>inner</I>, <I>middle</I>, and
<I>outer</I> keywords of the <A HREF = "run_style.html">run_style respa</A> command, if <I>outer</I> keywords of the <A HREF = "run_style.html">run_style respa</A> command, if
@ -160,11 +160,11 @@ their sub-styles do.
<P><B>Restrictions:</B> <P><B>Restrictions:</B>
</P> </P>
<P>When using a long-range Coulombic solver (via the <P>When using a long-range Coulombic solver (via the
<A HREF = "kspace_style">kspace_style</A> command) with a hybrid pair_style, one or <A HREF = "kspace_style.html">kspace_style</A> command) with a hybrid pair_style,
more sub-styles will be of the "long" variety, e.g. <I>lj/cut/coul/long</I> one or more sub-styles will be of the "long" variety,
or <I>buck/coul/long</I>. You must insure that the short-range Coulombic e.g. <I>lj/cut/coul/long</I> or <I>buck/coul/long</I>. You must insure that the
cutoff used by each of these long pair styles is the same or else short-range Coulombic cutoff used by each of these long pair styles is
LAMMPS will generate an error. the same or else LAMMPS will generate an error.
</P> </P>
<P><B>Related commands:</B> <P><B>Related commands:</B>
</P> </P>

View File

@ -101,7 +101,7 @@ as described below.
If you want there to be no interactions between a particular pair of If you want there to be no interactions between a particular pair of
atom types, you have 3 choices. You can assign the type pair to some atom types, you have 3 choices. You can assign the type pair to some
sub-style and use the "neigh_modify exclude type"_neigh_modify sub-style and use the "neigh_modify exclude type"_neigh_modify.html
command. You can assign it to some sub-style and set the coefficients command. You can assign it to some sub-style and set the coefficients
so that there is effectively no interaction (e.g. epsilon = 0.0 in a so that there is effectively no interaction (e.g. epsilon = 0.0 in a
LJ potential). Or, for {hybrid} and {hybrid/overlay} simulations, you LJ potential). Or, for {hybrid} and {hybrid/overlay} simulations, you
@ -143,11 +143,11 @@ associated sub-style supports it.
For the hybrid pair styles, the list of sub-styles and their For the hybrid pair styles, the list of sub-styles and their
respective settings are written to "binary restart respective settings are written to "binary restart
files"_restart.html, so a pair_style command does not need to files"_restart.html, so a "pair_style"_pair_style.html command does
specified in an input script that reads a restart file. However, the not need to specified in an input script that reads a restart file.
coefficient information is not stored in the restart file. Thus, However, the coefficient information is not stored in the restart
pair_coeff commands need to be re-specified in the restart input file. Thus, pair_coeff commands need to be re-specified in the
script. restart input script.
These pair styles support the use of the {inner}, {middle}, and These pair styles support the use of the {inner}, {middle}, and
{outer} keywords of the "run_style respa"_run_style.html command, if {outer} keywords of the "run_style respa"_run_style.html command, if
@ -156,11 +156,11 @@ their sub-styles do.
[Restrictions:] [Restrictions:]
When using a long-range Coulombic solver (via the When using a long-range Coulombic solver (via the
"kspace_style"_kspace_style command) with a hybrid pair_style, one or "kspace_style"_kspace_style.html command) with a hybrid pair_style,
more sub-styles will be of the "long" variety, e.g. {lj/cut/coul/long} one or more sub-styles will be of the "long" variety,
or {buck/coul/long}. You must insure that the short-range Coulombic e.g. {lj/cut/coul/long} or {buck/coul/long}. You must insure that the
cutoff used by each of these long pair styles is the same or else short-range Coulombic cutoff used by each of these long pair styles is
LAMMPS will generate an error. the same or else LAMMPS will generate an error.
[Related commands:] [Related commands:]

View File

@ -280,7 +280,7 @@ for dephasing.
of elapsed time to perform time-dependent operations. Examples of elapsed time to perform time-dependent operations. Examples
include the "ave" fixes such as <A HREF = "fix_ave_spatial.html">fix include the "ave" fixes such as <A HREF = "fix_ave_spatial.html">fix
ave/spatial</A>. Also <A HREF = "fix_dt_reset.html">fix ave/spatial</A>. Also <A HREF = "fix_dt_reset.html">fix
dt/reset</A> and <A HREF = "fix_deposity.html">fix deposit</A>. dt/reset</A> and <A HREF = "fix_deposit.html">fix deposit</A>.
</P> </P>
<P><B>Related commands:</B> <P><B>Related commands:</B>
</P> </P>

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@ -267,7 +267,7 @@ This command cannot be used when any fixes are defined that keep track
of elapsed time to perform time-dependent operations. Examples of elapsed time to perform time-dependent operations. Examples
include the "ave" fixes such as "fix include the "ave" fixes such as "fix
ave/spatial"_fix_ave_spatial.html. Also "fix ave/spatial"_fix_ave_spatial.html. Also "fix
dt/reset"_fix_dt_reset.html and "fix deposit"_fix_deposity.html. dt/reset"_fix_dt_reset.html and "fix deposit"_fix_deposit.html.
[Related commands:] [Related commands:]

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@ -49,7 +49,7 @@ given after the reset_timestep command is used.
of elapsed time to perform time-dependent operations. Examples of elapsed time to perform time-dependent operations. Examples
include the "ave" fixes such as <A HREF = "fix_ave_spatial.html">fix include the "ave" fixes such as <A HREF = "fix_ave_spatial.html">fix
ave/spatial</A>. Also <A HREF = "fix_dt_reset.html">fix ave/spatial</A>. Also <A HREF = "fix_dt_reset.html">fix
dt/reset</A> and <A HREF = "fix_deposity.html">fix deposit</A>. dt/reset</A> and <A HREF = "fix_deposit.html">fix deposit</A>.
</P> </P>
<P>This command cannot be used when any dynamic regions are defined via <P>This command cannot be used when any dynamic regions are defined via
the <A HREF = "region.html">region</A> command, which have time-dependent position the <A HREF = "region.html">region</A> command, which have time-dependent position

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@ -46,7 +46,7 @@ This command cannot be used when any fixes are defined that keep track
of elapsed time to perform time-dependent operations. Examples of elapsed time to perform time-dependent operations. Examples
include the "ave" fixes such as "fix include the "ave" fixes such as "fix
ave/spatial"_fix_ave_spatial.html. Also "fix ave/spatial"_fix_ave_spatial.html. Also "fix
dt/reset"_fix_dt_reset.html and "fix deposit"_fix_deposity.html. dt/reset"_fix_dt_reset.html and "fix deposit"_fix_deposit.html.
This command cannot be used when any dynamic regions are defined via This command cannot be used when any dynamic regions are defined via
the "region"_region.html command, which have time-dependent position the "region"_region.html command, which have time-dependent position

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@ -171,13 +171,14 @@ value for that dimension is unchanged.
atoms have diffused one or more box lengths in various directions. atoms have diffused one or more box lengths in various directions.
This command can then reset the image values for atoms so that they This command can then reset the image values for atoms so that they
are effectively inside the simulation box, e.g if a diffusion are effectively inside the simulation box, e.g if a diffusion
coefficient is about to be measured via the <A HREF = "fix_msd.html">fix msd</A> coefficient is about to be measured via the <A HREF = "compute_msd.html">compute
command. Care should be taken not to reset the image flags of two msd</A> command. Care should be taken not to reset the
atoms in a bond to the same value if the bond straddles a periodic image flags of two atoms in a bond to the same value if the bond
boundary (rather they should be different by +/- 1). This will not straddles a periodic boundary (rather they should be different by +/-
affect the dynamics of a simulation, but may mess up analysis of the 1). This will not affect the dynamics of a simulation, but may mess
trajectories if a LAMMPS diagnostic or your own analysis relies on the up analysis of the trajectories if a LAMMPS diagnostic or your own
image flags to unwrap a molecule which straddles the periodic box. analysis relies on the image flags to unwrap a molecule which
straddles the periodic box.
</P> </P>
<P>For the <I>diameter</I> and <I>density</I> and <I>volume</I> keywords, the <A HREF = "atom_style.html">atom <P>For the <I>diameter</I> and <I>density</I> and <I>volume</I> keywords, the <A HREF = "atom_style.html">atom
style</A> being used must support the use of those style</A> being used must support the use of those

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@ -166,13 +166,14 @@ This command can be useful after a system has been equilibrated and
atoms have diffused one or more box lengths in various directions. atoms have diffused one or more box lengths in various directions.
This command can then reset the image values for atoms so that they This command can then reset the image values for atoms so that they
are effectively inside the simulation box, e.g if a diffusion are effectively inside the simulation box, e.g if a diffusion
coefficient is about to be measured via the "fix msd"_fix_msd.html coefficient is about to be measured via the "compute
command. Care should be taken not to reset the image flags of two msd"_compute_msd.html command. Care should be taken not to reset the
atoms in a bond to the same value if the bond straddles a periodic image flags of two atoms in a bond to the same value if the bond
boundary (rather they should be different by +/- 1). This will not straddles a periodic boundary (rather they should be different by +/-
affect the dynamics of a simulation, but may mess up analysis of the 1). This will not affect the dynamics of a simulation, but may mess
trajectories if a LAMMPS diagnostic or your own analysis relies on the up analysis of the trajectories if a LAMMPS diagnostic or your own
image flags to unwrap a molecule which straddles the periodic box. analysis relies on the image flags to unwrap a molecule which
straddles the periodic box.
For the {diameter} and {density} and {volume} keywords, the "atom For the {diameter} and {density} and {volume} keywords, the "atom
style"_atom_style.html being used must support the use of those style"_atom_style.html being used must support the use of those

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@ -181,7 +181,7 @@ components of velocity and/or include different degrees of freedom
</P> </P>
<P>The potential energy of the system <I>pe</I> will include contributions <P>The potential energy of the system <I>pe</I> will include contributions
from fixes if the <A HREF = "fix_modify.html">fix_modify thermo</A> option is set from fixes if the <A HREF = "fix_modify.html">fix_modify thermo</A> option is set
for a fix that calculates such a contribution. For example, the <A HREF = "fix_wall_lj93">fix for a fix that calculates such a contribution. For example, the <A HREF = "fix_wall.html">fix
wall/lj93</A> fix calculates the energy of atoms wall/lj93</A> fix calculates the energy of atoms
interacting with the wall. See the doc pages for "individual fixes" interacting with the wall. See the doc pages for "individual fixes"
to see which ones contribute. to see which ones contribute.

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@ -176,7 +176,7 @@ components of velocity and/or include different degrees of freedom
The potential energy of the system {pe} will include contributions The potential energy of the system {pe} will include contributions
from fixes if the "fix_modify thermo"_fix_modify.html option is set from fixes if the "fix_modify thermo"_fix_modify.html option is set
for a fix that calculates such a contribution. For example, the "fix for a fix that calculates such a contribution. For example, the "fix
wall/lj93"_fix_wall_lj93 fix calculates the energy of atoms wall/lj93"_fix_wall.html fix calculates the energy of atoms
interacting with the wall. See the doc pages for "individual fixes" interacting with the wall. See the doc pages for "individual fixes"
to see which ones contribute. to see which ones contribute.

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@ -76,7 +76,7 @@ which when evaluated produces a single numeric value which can be
output either directly (see the <A HREF = "print.html">print</A>, <A HREF = "fix_print.html">fix output either directly (see the <A HREF = "print.html">print</A>, <A HREF = "fix_print.html">fix
print</A>, and <A HREF = "run.html">run every</A> commands) or as part print</A>, and <A HREF = "run.html">run every</A> commands) or as part
of thermodynamic output (see the <A HREF = "thermo_style.html">thermo_style</A> of thermodynamic output (see the <A HREF = "thermo_style.html">thermo_style</A>
command), or used as input to an averaging fix (see the <A HREF = "fix_ave/time">fix command), or used as input to an averaging fix (see the <A HREF = "fix_ave_time">fix
ave/time</A> command). Variables of style <I>atom</I> store a ave/time</A> command). Variables of style <I>atom</I> store a
formula which when evaluated produces one numeric value per atom which formula which when evaluated produces one numeric value per atom which
can be output to a dump file (see the <A HREF = "dump.html">dump custom</A> command) can be output to a dump file (see the <A HREF = "dump.html">dump custom</A> command)
@ -328,7 +328,7 @@ return components of the position and velocity of the center of mass
of the group. Fcm() returns a component of the total force on the of the group. Fcm() returns a component of the total force on the
group of atoms. Bound() returns the min/max of a particular group of atoms. Bound() returns the min/max of a particular
coordinate for all atoms in the group. Gyration() computes the coordinate for all atoms in the group. Gyration() computes the
radius-of-gyration of the group of atoms. See the <A HREF = "fix_gyration.html">fix radius-of-gyration of the group of atoms. See the <A HREF = "compute_gyration.html">compute
gyration</A> command for a definition of the formula. gyration</A> command for a definition of the formula.
</P> </P>
<P>Region functions are exactly the same as group functions except they <P>Region functions are exactly the same as group functions except they

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@ -71,7 +71,7 @@ output either directly (see the "print"_print.html, "fix
print"_fix_print.html, and "run every"_run.html commands) or as part print"_fix_print.html, and "run every"_run.html commands) or as part
of thermodynamic output (see the "thermo_style"_thermo_style.html of thermodynamic output (see the "thermo_style"_thermo_style.html
command), or used as input to an averaging fix (see the "fix command), or used as input to an averaging fix (see the "fix
ave/time"_fix_ave/time command). Variables of style {atom} store a ave/time"_fix_ave_time command). Variables of style {atom} store a
formula which when evaluated produces one numeric value per atom which formula which when evaluated produces one numeric value per atom which
can be output to a dump file (see the "dump custom"_dump.html command) can be output to a dump file (see the "dump custom"_dump.html command)
or used as input to an averaging fix (see the "fix or used as input to an averaging fix (see the "fix
@ -323,8 +323,8 @@ return components of the position and velocity of the center of mass
of the group. Fcm() returns a component of the total force on the of the group. Fcm() returns a component of the total force on the
group of atoms. Bound() returns the min/max of a particular group of atoms. Bound() returns the min/max of a particular
coordinate for all atoms in the group. Gyration() computes the coordinate for all atoms in the group. Gyration() computes the
radius-of-gyration of the group of atoms. See the "fix radius-of-gyration of the group of atoms. See the "compute
gyration"_fix_gyration.html command for a definition of the formula. gyration"_compute_gyration.html command for a definition of the formula.
Region functions are exactly the same as group functions except they Region functions are exactly the same as group functions except they
take an extra argument which is the region ID. The function is take an extra argument which is the region ID. The function is