2006-09-22 00:22:34 +08:00
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<CENTER><A HREF = "Section_start.html">Previous Section</A> - <A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> - <A HREF = "Section_howto.html">Next Section</A>
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<HR>
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<H3>3. Commands
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</H3>
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<P>This section describes how a LAMMPS input script is formatted and what
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commands are used to define a LAMMPS simulation.
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</P>
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3.1 <A HREF = "#3_1">LAMMPS input script</A><BR>
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3.2 <A HREF = "#3_2">Parsing rules</A><BR>
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3.3 <A HREF = "#3_3">Input script structure</A><BR>
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3.4 <A HREF = "#3_4">Commands listed by category</A><BR>
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3.5 <A HREF = "#3_5">Commands listed alphabetically</A> <BR>
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<HR>
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<A NAME = "3_1"></A><H4>3.1 LAMMPS input script
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</H4>
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<P>LAMMPS executes by reading commands from a input script (text file),
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one line at a time. When the input script ends, LAMMPS exits. Each
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command causes LAMMPS to take some action. It may set an internal
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variable, read in a file, or run a simulation. Most commands have
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default settings, which means you only need to use the command if you
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wish to change the default.
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</P>
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<P>In many cases, the ordering of commands in an input script is not
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important. However the following rules apply:
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</P>
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<P>(1) LAMMPS does not read your entire input script and then perform a
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simulation with all the settings. Rather, the input script is read
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one line at a time and each command takes effect when it is read.
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Thus this sequence of commands:
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</P>
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<PRE>timestep 0.5
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run 100
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run 100
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</PRE>
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<P>does something different than this sequence:
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</P>
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<PRE>run 100
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timestep 0.5
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run 100
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</PRE>
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<P>In the first case, the specified timestep (0.5 fmsec) is used for two
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simulations of 100 timesteps each. In the 2nd case, the default
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timestep (1.0 fmsec) is used for the 1st 100 step simulation and a 0.5
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fmsec timestep is used for the 2nd one.
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</P>
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<P>(2) Some commands are only valid when they follow other commands. For
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example you cannot set the temperature of a group of atoms until atoms
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have been defined and a group command is used to define which atoms
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belong to the group.
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</P>
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<P>(3) Sometimes command B will use values that can be set by command A.
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This means command A must precede command B in the input script if it
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is to have the desired effect. For example, the
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<A HREF = "read_data.html">read_data</A> command initializes the system by setting
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up the simulation box and assigning atoms to processors. If default
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values are not desired, the <A HREF = "processors.html">processors</A> and
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<A HREF = "boundary.html">boundary</A> commands need to be used before read_data to
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tell LAMMPS how to map processors to the simulation box.
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</P>
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<P>Many input script errors are detected by LAMMPS and an ERROR or
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WARNING message is printed. <A HREF = "Section_errors.html">This section</A> gives
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more information on what errors mean. The documentation for each
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command lists restrictions on how the command can be used.
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</P>
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<HR>
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<A NAME = "3_2"></A><H4>3.2 Parsing rules
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</H4>
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<P>Each non-blank line in the input script is treated as a command.
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LAMMPS commands are case sensitive. Command names are lower-case, as
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are specified command arguments. Upper case letters may be used in
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file names or user-chosen ID strings.
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</P>
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<P>Here is how each line in the input script is parsed by LAMMPS:
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</P>
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2010-01-20 04:04:41 +08:00
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<P>(1) If the last printable character on the line is a "&" character
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(with no surrounding quotes), the command is assumed to continue on
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the next line. The next line is concatenated to the previous line by
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removing the "&" character and newline. This allows long commands to
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be continued across two or more lines.
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2006-09-22 00:22:34 +08:00
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</P>
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<P>(2) All characters from the first "#" character onward are treated as
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comment and discarded. See an exception in (6). Note that a
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comment after a trailing "&" character will prevent the command from
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continuing on the next line. Also note that for multi-line commands a
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single leading "#" will comment out the entire command.
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</P>
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<P>(3) The line is searched repeatedly for $ characters, which indicate
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variables that are replaced with a text string. See an exception in
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(6). If the $ is followed by curly brackets, then the variable name
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is the text inside the curly brackets. If no curly brackets follow
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the $, then the variable name is the single character immediately
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following the $. Thus ${myTemp} and $x refer to variable names
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"myTemp" and "x". See the <A HREF = "variable.html">variable</A> command for
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details of how strings are assigned to variables and how they are
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substituted for in input script commands.
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2006-09-22 00:22:34 +08:00
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</P>
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<P>(4) The line is broken into "words" separated by whitespace (tabs,
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spaces). Note that words can thus contain letters, digits,
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underscores, or punctuation characters.
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</P>
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<P>(5) The first word is the command name. All successive words in the
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line are arguments.
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</P>
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2010-01-20 04:04:41 +08:00
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<P>(6) If you want text with spaces to be treated as a single argument,
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it can be enclosed in double quotes. The quotes are removed when the
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single argument is stored in its final form. See the <A HREF = "dump_modify.html">dump modify
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format</A> or <A HREF = "if.html">if</A> commands for examples. A "#"
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or "$" character that is between double quotes will not be treated as
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a comment indicator in (2) or substituted for as a variable in (3).
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2006-09-22 00:22:34 +08:00
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</P>
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<HR>
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<H4><A NAME = "3_3"></A>3.3 Input script structure
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</H4>
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<P>This section describes the structure of a typical LAMMPS input script.
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The "examples" directory in the LAMMPS distribution contains many
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sample input scripts; the corresponding problems are discussed in
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<A HREF = "Section_example.html">this section</A>, and animated on the <A HREF = "http://lammps.sandia.gov">LAMMPS WWW
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Site</A>.
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</P>
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<P>A LAMMPS input script typically has 4 parts:
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</P>
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<OL><LI>Initialization
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<LI>Atom definition
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<LI>Settings
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<LI>Run a simulation
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</OL>
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<P>The last 2 parts can be repeated as many times as desired. I.e. run a
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simulation, change some settings, run some more, etc. Each of the 4
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parts is now described in more detail. Remember that almost all the
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commands need only be used if a non-default value is desired.
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</P>
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<P>(1) Initialization
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</P>
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<P>Set parameters that need to be defined before atoms are created or
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read-in from a file.
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</P>
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<P>The relevant commands are <A HREF = "units.html">units</A>,
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<A HREF = "dimension.html">dimension</A>, <A HREF = "newton.html">newton</A>,
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<A HREF = "processors.html">processors</A>, <A HREF = "boundary.html">boundary</A>,
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<A HREF = "atom_style.html">atom_style</A>, <A HREF = "atom_modify.html">atom_modify</A>.
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</P>
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<P>If force-field parameters appear in the files that will be read, these
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commands tell LAMMPS what kinds of force fields are being used:
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<A HREF = "pair_style.html">pair_style</A>, <A HREF = "bond_style.html">bond_style</A>,
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<A HREF = "angle_style.html">angle_style</A>, <A HREF = "dihedral_style.html">dihedral_style</A>,
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<A HREF = "improper_style.html">improper_style</A>.
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</P>
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<P>(2) Atom definition
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</P>
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<P>There are 3 ways to define atoms in LAMMPS. Read them in from a data
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or restart file via the <A HREF = "read_data.html">read_data</A> or
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<A HREF = "read_restart.html">read_restart</A> commands. These files can contain
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molecular topology information. Or create atoms on a lattice (with no
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molecular topology), using these commands: <A HREF = "lattice.html">lattice</A>,
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2006-11-14 06:18:34 +08:00
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<A HREF = "region.html">region</A>, <A HREF = "create_box.html">create_box</A>,
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<A HREF = "create_atoms.html">create_atoms</A>. The entire set of atoms can be
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duplicated to make a larger simulation using the
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<A HREF = "replicate.html">replicate</A> command.
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2006-09-22 00:22:34 +08:00
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</P>
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<P>(3) Settings
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</P>
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<P>Once atoms and molecular topology are defined, a variety of settings
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can be specified: force field coefficients, simulation parameters,
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output options, etc.
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</P>
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<P>Force field coefficients are set by these commands (they can also be
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set in the read-in files): <A HREF = "pair_coeff.html">pair_coeff</A>,
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<A HREF = "bond_coeff.html">bond_coeff</A>, <A HREF = "angle_coeff.html">angle_coeff</A>,
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<A HREF = "dihedral_coeff.html">dihedral_coeff</A>,
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<A HREF = "improper_coeff.html">improper_coeff</A>,
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<A HREF = "kspace_style.html">kspace_style</A>, <A HREF = "dielectric.html">dielectric</A>,
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<A HREF = "special_bonds.html">special_bonds</A>.
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</P>
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<P>Various simulation parameters are set by these commands:
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<A HREF = "neighbor.html">neighbor</A>, <A HREF = "neigh_modify.html">neigh_modify</A>,
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<A HREF = "group.html">group</A>, <A HREF = "timestep.html">timestep</A>,
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<A HREF = "reset_timestep.html">reset_timestep</A>, <A HREF = "run_style.html">run_style</A>,
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<A HREF = "min_style.html">min_style</A>, <A HREF = "min_modify.html">min_modify</A>.
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</P>
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<P>Fixes impose a variety of boundary conditions, time integration, and
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diagnostic options. The <A HREF = "fix.html">fix</A> command comes in many flavors.
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</P>
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2007-02-10 05:37:30 +08:00
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<P>Various computations can be specified for execution during a
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simulation using the <A HREF = "compute.html">compute</A>,
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<A HREF = "compute_modify.html">compute_modify</A>, and <A HREF = "variable.html">variable</A>
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commands.
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</P>
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<P>Output options are set by the <A HREF = "thermo.html">thermo</A>, <A HREF = "dump.html">dump</A>,
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and <A HREF = "restart.html">restart</A> commands.
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2006-09-22 00:22:34 +08:00
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</P>
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<P>(4) Run a simulation
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</P>
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<P>A molecular dynamics simulation is run using the <A HREF = "run.html">run</A>
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2006-09-28 07:45:42 +08:00
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command. Energy minimization (molecular statics) is performed using
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2006-09-22 00:22:34 +08:00
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the <A HREF = "minimize.html">minimize</A> command. A parallel tempering
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(replica-exchange) simulation can be run using the
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<A HREF = "temper.html">temper</A> command.
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</P>
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<HR>
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<A NAME = "3_4"></A><H4>3.4 Commands listed by category
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</H4>
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<P>This section lists all LAMMPS commands, grouped by category. The
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<A HREF = "#3_5">next section</A> lists the same commands alphabetically. Note that
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some style options for some commands are part of specific LAMMPS
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packages, which means they cannot be used unless the package was
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included when LAMMPS was built. Not all packages are included in a
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default LAMMPS build. These dependencies are listed as Restrictions
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in the command's documentation.
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</P>
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<P>Initialization:
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</P>
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<P><A HREF = "atom_modify.html">atom_modify</A>, <A HREF = "atom_style.html">atom_style</A>,
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<A HREF = "boundary.html">boundary</A>, <A HREF = "dimension.html">dimension</A>,
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<A HREF = "newton.html">newton</A>, <A HREF = "processors.html">processors</A>, <A HREF = "units.html">units</A>
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</P>
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<P>Atom definition:
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</P>
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<P><A HREF = "create_atoms.html">create_atoms</A>, <A HREF = "create_box.html">create_box</A>,
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2006-11-14 06:18:34 +08:00
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<A HREF = "lattice.html">lattice</A>, <A HREF = "read_data.html">read_data</A>,
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<A HREF = "read_restart.html">read_restart</A>, <A HREF = "region.html">region</A>,
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<A HREF = "replicate.html">replicate</A>
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2006-09-22 00:22:34 +08:00
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</P>
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<P>Force fields:
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</P>
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<P><A HREF = "angle_coeff.html">angle_coeff</A>, <A HREF = "angle_style.html">angle_style</A>,
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<A HREF = "bond_coeff.html">bond_coeff</A>, <A HREF = "bond_style.html">bond_style</A>,
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<A HREF = "dielectric.html">dielectric</A>, <A HREF = "dihedral_coeff.html">dihedral_coeff</A>,
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<A HREF = "dihedral_style.html">dihedral_style</A>,
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<A HREF = "improper_coeff.html">improper_coeff</A>,
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<A HREF = "improper_style.html">improper_style</A>,
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<A HREF = "kspace_modify.html">kspace_modify</A>, <A HREF = "kspace_style.html">kspace_style</A>,
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<A HREF = "pair_coeff.html">pair_coeff</A>, <A HREF = "pair_modify.html">pair_modify</A>,
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<A HREF = "pair_style.html">pair_style</A>, <A HREF = "pair_write.html">pair_write</A>,
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<A HREF = "special_bonds.html">special_bonds</A>
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</P>
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<P>Settings:
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</P>
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2007-03-27 05:33:10 +08:00
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<P><A HREF = "communicate.html">communicate</A>, <A HREF = "dipole.html">dipole</A>,
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<A HREF = "group.html">group</A>, <A HREF = "mass.html">mass</A>, <A HREF = "min_modify.html">min_modify</A>,
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<A HREF = "min_style.html">min_style</A>, <A HREF = "neigh_modify.html">neigh_modify</A>,
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<A HREF = "neighbor.html">neighbor</A>, <A HREF = "reset_timestep.html">reset_timestep</A>,
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2007-06-20 20:56:17 +08:00
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|
|
<A HREF = "run_style.html">run_style</A>, <A HREF = "set.html">set</A>, <A HREF = "shape.html">shape</A>,
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|
|
|
|
<A HREF = "timestep.html">timestep</A>, <A HREF = "velocity.html">velocity</A>
|
2006-09-22 00:22:34 +08:00
|
|
|
</P>
|
|
|
|
|
<P>Fixes:
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|
|
|
|
</P>
|
|
|
|
|
<P><A HREF = "fix.html">fix</A>, <A HREF = "fix_modify.html">fix_modify</A>, <A HREF = "unfix.html">unfix</A>
|
|
|
|
|
</P>
|
2007-02-10 05:37:30 +08:00
|
|
|
<P>Computes:
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|
|
|
|
</P>
|
|
|
|
|
<P><A HREF = "compute.html">compute</A>, <A HREF = "compute_modify.html">compute_modify</A>,
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|
|
|
|
<A HREF = "uncompute.html">uncompute</A>
|
|
|
|
|
</P>
|
2006-09-22 00:22:34 +08:00
|
|
|
<P>Output:
|
|
|
|
|
</P>
|
|
|
|
|
<P><A HREF = "dump.html">dump</A>, <A HREF = "dump_modify.html">dump_modify</A>,
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|
|
|
|
<A HREF = "restart.html">restart</A>, <A HREF = "thermo.html">thermo</A>,
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|
|
|
|
<A HREF = "thermo_modify.html">thermo_modify</A>, <A HREF = "thermo_style.html">thermo_style</A>,
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|
|
|
|
<A HREF = "undump.html">undump</A>, <A HREF = "write_restart.html">write_restart</A>
|
|
|
|
|
</P>
|
|
|
|
|
<P>Actions:
|
|
|
|
|
</P>
|
|
|
|
|
<P><A HREF = "delete_atoms.html">delete_atoms</A>, <A HREF = "delete_bonds.html">delete_bonds</A>,
|
2007-06-28 00:47:01 +08:00
|
|
|
<A HREF = "displace_atoms.html">displace_atoms</A>,
|
|
|
|
|
<A HREF = "displace_box.html">displace_box</A>, <A HREF = "minimize.html">minimize</A>,
|
2010-10-01 04:38:58 +08:00
|
|
|
<A HREF = "neb.html">neb</A> <A HREF = "prd.html">prd</A>, <A HREF = "run.html">run</A>, <A HREF = "temper.html">temper</A>
|
2006-09-22 00:22:34 +08:00
|
|
|
</P>
|
|
|
|
|
<P>Miscellaneous:
|
|
|
|
|
</P>
|
2007-05-01 07:37:43 +08:00
|
|
|
<P><A HREF = "clear.html">clear</A>, <A HREF = "echo.html">echo</A>, <A HREF = "if.html">if</A>,
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|
|
|
|
<A HREF = "include.html">include</A>, <A HREF = "jump.html">jump</A>, <A HREF = "label.html">label</A>,
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|
|
|
|
<A HREF = "log.html">log</A>, <A HREF = "next.html">next</A>, <A HREF = "print.html">print</A>,
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|
|
|
|
<A HREF = "shell.html">shell</A>, <A HREF = "variable.html">variable</A>
|
2006-09-22 00:22:34 +08:00
|
|
|
</P>
|
|
|
|
|
<HR>
|
|
|
|
|
|
|
|
|
|
<H4><A NAME = "3_5"></A><A NAME = "comm"></A>3.5 Individual commands
|
|
|
|
|
</H4>
|
|
|
|
|
<P>This section lists all LAMMPS commands alphabetically, with a separate
|
|
|
|
|
listing below of styles within certain commands. The <A HREF = "#3_4">previous
|
|
|
|
|
section</A> lists the same commands, grouped by category. Note that
|
|
|
|
|
some style options for some commands are part of specific LAMMPS
|
|
|
|
|
packages, which means they cannot be used unless the package was
|
|
|
|
|
included when LAMMPS was built. Not all packages are included in a
|
|
|
|
|
default LAMMPS build. These dependencies are listed as Restrictions
|
|
|
|
|
in the command's documentation.
|
|
|
|
|
</P>
|
2007-09-28 07:25:52 +08:00
|
|
|
<DIV ALIGN=center><TABLE BORDER=1 >
|
2006-09-22 00:22:34 +08:00
|
|
|
<TR ALIGN="center"><TD ><A HREF = "angle_coeff.html">angle_coeff</A></TD><TD ><A HREF = "angle_style.html">angle_style</A></TD><TD ><A HREF = "atom_modify.html">atom_modify</A></TD><TD ><A HREF = "atom_style.html">atom_style</A></TD><TD ><A HREF = "bond_coeff.html">bond_coeff</A></TD><TD ><A HREF = "bond_style.html">bond_style</A></TD></TR>
|
2007-06-28 04:56:05 +08:00
|
|
|
<TR ALIGN="center"><TD ><A HREF = "boundary.html">boundary</A></TD><TD ><A HREF = "change_box.html">change_box</A></TD><TD ><A HREF = "clear.html">clear</A></TD><TD ><A HREF = "communicate.html">communicate</A></TD><TD ><A HREF = "compute.html">compute</A></TD><TD ><A HREF = "compute_modify.html">compute_modify</A></TD></TR>
|
|
|
|
|
<TR ALIGN="center"><TD ><A HREF = "create_atoms.html">create_atoms</A></TD><TD ><A HREF = "create_box.html">create_box</A></TD><TD ><A HREF = "delete_atoms.html">delete_atoms</A></TD><TD ><A HREF = "delete_bonds.html">delete_bonds</A></TD><TD ><A HREF = "dielectric.html">dielectric</A></TD><TD ><A HREF = "dihedral_coeff.html">dihedral_coeff</A></TD></TR>
|
|
|
|
|
<TR ALIGN="center"><TD ><A HREF = "dihedral_style.html">dihedral_style</A></TD><TD ><A HREF = "dimension.html">dimension</A></TD><TD ><A HREF = "dipole.html">dipole</A></TD><TD ><A HREF = "displace_atoms.html">displace_atoms</A></TD><TD ><A HREF = "displace_box.html">displace_box</A></TD><TD ><A HREF = "dump.html">dump</A></TD></TR>
|
|
|
|
|
<TR ALIGN="center"><TD ><A HREF = "dump_modify.html">dump_modify</A></TD><TD ><A HREF = "echo.html">echo</A></TD><TD ><A HREF = "fix.html">fix</A></TD><TD ><A HREF = "fix_modify.html">fix_modify</A></TD><TD ><A HREF = "group.html">group</A></TD><TD ><A HREF = "if.html">if</A></TD></TR>
|
|
|
|
|
<TR ALIGN="center"><TD ><A HREF = "improper_coeff.html">improper_coeff</A></TD><TD ><A HREF = "improper_style.html">improper_style</A></TD><TD ><A HREF = "include.html">include</A></TD><TD ><A HREF = "jump.html">jump</A></TD><TD ><A HREF = "kspace_modify.html">kspace_modify</A></TD><TD ><A HREF = "kspace_style.html">kspace_style</A></TD></TR>
|
|
|
|
|
<TR ALIGN="center"><TD ><A HREF = "label.html">label</A></TD><TD ><A HREF = "lattice.html">lattice</A></TD><TD ><A HREF = "log.html">log</A></TD><TD ><A HREF = "mass.html">mass</A></TD><TD ><A HREF = "minimize.html">minimize</A></TD><TD ><A HREF = "min_modify.html">min_modify</A></TD></TR>
|
2010-10-01 04:38:58 +08:00
|
|
|
<TR ALIGN="center"><TD ><A HREF = "min_style.html">min_style</A></TD><TD ><A HREF = "neb.html">neb</A></TD><TD ><A HREF = "neigh_modify.html">neigh_modify</A></TD><TD ><A HREF = "neighbor.html">neighbor</A></TD><TD ><A HREF = "newton.html">newton</A></TD><TD ><A HREF = "next.html">next</A></TD></TR>
|
|
|
|
|
<TR ALIGN="center"><TD ><A HREF = "pair_coeff.html">pair_coeff</A></TD><TD ><A HREF = "pair_modify.html">pair_modify</A></TD><TD ><A HREF = "pair_style.html">pair_style</A></TD><TD ><A HREF = "pair_write.html">pair_write</A></TD><TD ><A HREF = "prd.html">prd</A></TD><TD ><A HREF = "print.html">print</A></TD></TR>
|
|
|
|
|
<TR ALIGN="center"><TD ><A HREF = "processors.html">processors</A></TD><TD ><A HREF = "read_data.html">read_data</A></TD><TD ><A HREF = "read_restart.html">read_restart</A></TD><TD ><A HREF = "region.html">region</A></TD><TD ><A HREF = "replicate.html">replicate</A></TD><TD ><A HREF = "reset_timestep.html">reset_timestep</A></TD></TR>
|
|
|
|
|
<TR ALIGN="center"><TD ><A HREF = "restart.html">restart</A></TD><TD ><A HREF = "run.html">run</A></TD><TD ><A HREF = "run_style.html">run_style</A></TD><TD ><A HREF = "set.html">set</A></TD><TD ><A HREF = "shape.html">shape</A></TD><TD ><A HREF = "shell.html">shell</A></TD></TR>
|
|
|
|
|
<TR ALIGN="center"><TD ><A HREF = "special_bonds.html">special_bonds</A></TD><TD ><A HREF = "temper.html">temper</A></TD><TD ><A HREF = "thermo.html">thermo</A></TD><TD ><A HREF = "thermo_modify.html">thermo_modify</A></TD><TD ><A HREF = "thermo_style.html">thermo_style</A></TD><TD ><A HREF = "timestep.html">timestep</A></TD></TR>
|
|
|
|
|
<TR ALIGN="center"><TD ><A HREF = "uncompute.html">uncompute</A></TD><TD ><A HREF = "undump.html">undump</A></TD><TD ><A HREF = "unfix.html">unfix</A></TD><TD ><A HREF = "units.html">units</A></TD><TD ><A HREF = "variable.html">variable</A></TD><TD ><A HREF = "velocity.html">velocity</A></TD></TR>
|
|
|
|
|
<TR ALIGN="center"><TD ><A HREF = "write_restart.html">write_restart</A>
|
2006-09-22 00:22:34 +08:00
|
|
|
</TD></TR></TABLE></DIV>
|
|
|
|
|
|
2007-02-10 05:37:30 +08:00
|
|
|
<HR>
|
|
|
|
|
|
2009-11-05 06:17:11 +08:00
|
|
|
<H4>Fix styles
|
|
|
|
|
</H4>
|
|
|
|
|
<P>See the <A HREF = "fix.html">fix</A> command for one-line descriptions
|
2007-10-03 05:55:02 +08:00
|
|
|
of each style or click on the style itself for a full description:
|
2006-09-22 00:22:34 +08:00
|
|
|
</P>
|
2007-09-28 07:25:52 +08:00
|
|
|
<DIV ALIGN=center><TABLE BORDER=1 >
|
2010-08-18 05:58:29 +08:00
|
|
|
<TR ALIGN="center"><TD ><A HREF = "fix_adapt.html">adapt</A></TD><TD ><A HREF = "fix_addforce.html">addforce</A></TD><TD ><A HREF = "fix_aveforce.html">aveforce</A></TD><TD ><A HREF = "fix_ave_atom.html">ave/atom</A></TD><TD ><A HREF = "fix_ave_correlate.html">ave/correlate</A></TD><TD ><A HREF = "fix_ave_histo.html">ave/histo</A></TD><TD ><A HREF = "fix_ave_spatial.html">ave/spatial</A></TD><TD ><A HREF = "fix_ave_time.html">ave/time</A></TD></TR>
|
|
|
|
|
<TR ALIGN="center"><TD ><A HREF = "fix_bond_break.html">bond/break</A></TD><TD ><A HREF = "fix_bond_create.html">bond/create</A></TD><TD ><A HREF = "fix_bond_swap.html">bond/swap</A></TD><TD ><A HREF = "fix_box_relax.html">box/relax</A></TD><TD ><A HREF = "fix_deform.html">deform</A></TD><TD ><A HREF = "fix_deposit.html">deposit</A></TD><TD ><A HREF = "fix_drag.html">drag</A></TD><TD ><A HREF = "fix_dt_reset.html">dt/reset</A></TD></TR>
|
2010-09-17 03:46:13 +08:00
|
|
|
<TR ALIGN="center"><TD ><A HREF = "fix_efield.html">efield</A></TD><TD ><A HREF = "fix_enforce2d.html">enforce2d</A></TD><TD ><A HREF = "fix_evaporate.html">evaporate</A></TD><TD ><A HREF = "fix_external.html">external</A></TD><TD ><A HREF = "fix_freeze.html">freeze</A></TD><TD ><A HREF = "fix_gravity.html">gravity</A></TD><TD ><A HREF = "fix_heat.html">heat</A></TD><TD ><A HREF = "fix_indent.html">indent</A></TD></TR>
|
2010-10-01 04:38:58 +08:00
|
|
|
<TR ALIGN="center"><TD ><A HREF = "fix_langevin.html">langevin</A></TD><TD ><A HREF = "fix_lineforce.html">lineforce</A></TD><TD ><A HREF = "fix_momentum.html">momentum</A></TD><TD ><A HREF = "fix_move.html">move</A></TD><TD ><A HREF = "fix_msst.html">msst</A></TD><TD ><A HREF = "fix_neb.html">neb</A></TD><TD ><A HREF = "fix_nh.html">nph</A></TD><TD ><A HREF = "fix_nph_asphere.html">nph/asphere</A></TD></TR>
|
|
|
|
|
<TR ALIGN="center"><TD ><A HREF = "fix_nph_sphere.html">nph/sphere</A></TD><TD ><A HREF = "fix_nh.html">npt</A></TD><TD ><A HREF = "fix_npt_asphere.html">npt/asphere</A></TD><TD ><A HREF = "fix_npt_sphere.html">npt/sphere</A></TD><TD ><A HREF = "fix_nve.html">nve</A></TD><TD ><A HREF = "fix_nve_asphere.html">nve/asphere</A></TD><TD ><A HREF = "fix_nve_limit.html">nve/limit</A></TD><TD ><A HREF = "fix_nve_noforce.html">nve/noforce</A></TD></TR>
|
|
|
|
|
<TR ALIGN="center"><TD ><A HREF = "fix_nve_sphere.html">nve/sphere</A></TD><TD ><A HREF = "fix_nh.html">nvt</A></TD><TD ><A HREF = "fix_nvt_asphere.html">nvt/asphere</A></TD><TD ><A HREF = "fix_nvt_sllod.html">nvt/sllod</A></TD><TD ><A HREF = "fix_nvt_sphere.html">nvt/sphere</A></TD><TD ><A HREF = "fix_orient_fcc.html">orient/fcc</A></TD><TD ><A HREF = "fix_planeforce.html">planeforce</A></TD><TD ><A HREF = "fix_poems.html">poems</A></TD></TR>
|
|
|
|
|
<TR ALIGN="center"><TD ><A HREF = "fix_pour.html">pour</A></TD><TD ><A HREF = "fix_press_berendsen.html">press/berendsen</A></TD><TD ><A HREF = "fix_print.html">print</A></TD><TD ><A HREF = "fix_qeq_comb.html">qeq/comb</A></TD><TD ><A HREF = "fix_reax_bonds.html">reax/bonds</A></TD><TD ><A HREF = "fix_recenter.html">recenter</A></TD><TD ><A HREF = "fix_rigid.html">rigid</A></TD><TD ><A HREF = "fix_rigid.html">rigid/nve</A></TD></TR>
|
2010-10-01 23:48:37 +08:00
|
|
|
<TR ALIGN="center"><TD ><A HREF = "fix_rigid.html">rigid/nvt</A></TD><TD ><A HREF = "fix_setforce.html">setforce</A></TD><TD ><A HREF = "fix_shake.html">shake</A></TD><TD ><A HREF = "fix_spring.html">spring</A></TD><TD ><A HREF = "fix_spring_rg.html">spring/rg</A></TD><TD ><A HREF = "fix_spring_self.html">spring/self</A></TD><TD ><A HREF = "fix_srd.html">srd</A></TD><TD ><A HREF = "fix_store_force.html">store/force</A></TD></TR>
|
|
|
|
|
<TR ALIGN="center"><TD ><A HREF = "fix_store_state.html">store/state</A></TD><TD ><A HREF = "fix_temp_berendsen.html">temp/berendsen</A></TD><TD ><A HREF = "fix_temp_rescale.html">temp/rescale</A></TD><TD ><A HREF = "fix_thermal_conductivity.html">thermal/conductivity</A></TD><TD ><A HREF = "fix_tmd.html">tmd</A></TD><TD ><A HREF = "fix_ttm.html">ttm</A></TD><TD ><A HREF = "fix_viscosity.html">viscosity</A></TD><TD ><A HREF = "fix_viscous.html">viscous</A></TD></TR>
|
2010-10-28 05:01:30 +08:00
|
|
|
<TR ALIGN="center"><TD ><A HREF = "fix_wall.html">wall/colloid</A></TD><TD ><A HREF = "fix_wall_gran.html">wall/gran</A></TD><TD ><A HREF = "fix_wall.html">wall/harmonic</A></TD><TD ><A HREF = "fix_wall.html">wall/lj126</A></TD><TD ><A HREF = "fix_wall.html">wall/lj93</A></TD><TD ><A HREF = "fix_wall_reflect.html">wall/reflect</A></TD><TD ><A HREF = "fix_wall_region.html">wall/region</A></TD><TD ><A HREF = "fix_wall_srd.html">wall/srd</A>
|
2006-09-22 00:22:34 +08:00
|
|
|
</TD></TR></TABLE></DIV>
|
|
|
|
|
|
2008-05-16 06:05:51 +08:00
|
|
|
<P>These are fix styles contributed by users, which can be used if
|
|
|
|
|
<A HREF = "Section_start.html#2_3">LAMMPS is built with the appropriate package</A>.
|
|
|
|
|
</P>
|
|
|
|
|
<DIV ALIGN=center><TABLE BORDER=1 >
|
2010-09-02 03:53:20 +08:00
|
|
|
<TR ALIGN="center"><TD ><A HREF = "fix_atc.html">atc</A></TD><TD ><A HREF = "fix_imd.html">imd</A></TD><TD ><A HREF = "fix_langevin_eff.html">langevin/eff</A></TD><TD ><A HREF = "fix_nh_eff.html">nph/eff</A></TD><TD ><A HREF = "fix_nh_eff.html">npt/eff</A></TD><TD ><A HREF = "fix_nve_eff.html">nve/eff</A></TD></TR>
|
2010-09-04 08:17:54 +08:00
|
|
|
<TR ALIGN="center"><TD ><A HREF = "fix_nh_eff.html">nvt/eff</A></TD><TD ><A HREF = "fix_nvt_sllod_eff.html">nvt/sllod/eff</A></TD><TD ><A HREF = "fix_qeq_reax.html">qeq/reax</A></TD><TD ><A HREF = "fix_smd.html">smd</A></TD><TD ><A HREF = "fix_temp_rescale_eff.html">temp/rescale/eff</A>
|
2008-05-16 06:05:51 +08:00
|
|
|
</TD></TR></TABLE></DIV>
|
|
|
|
|
|
2007-02-10 05:37:30 +08:00
|
|
|
<HR>
|
|
|
|
|
|
2009-11-05 06:17:11 +08:00
|
|
|
<H4>Compute styles
|
|
|
|
|
</H4>
|
|
|
|
|
<P>See the <A HREF = "compute.html">compute</A> command for one-line descriptions of
|
|
|
|
|
each style or click on the style itself for a full description:
|
2006-09-22 00:22:34 +08:00
|
|
|
</P>
|
2007-09-28 07:25:52 +08:00
|
|
|
<DIV ALIGN=center><TABLE BORDER=1 >
|
2010-10-19 01:42:05 +08:00
|
|
|
<TR ALIGN="center"><TD ><A HREF = "compute_angle_local.html">angle/local</A></TD><TD ><A HREF = "compute_atom_molecule.html">atom/molecule</A></TD><TD ><A HREF = "compute_bond_local.html">bond/local</A></TD><TD ><A HREF = "compute_centro_atom.html">centro/atom</A></TD><TD ><A HREF = "compute_cna_atom.html">cna/atom</A></TD><TD ><A HREF = "compute_com.html">com</A></TD></TR>
|
|
|
|
|
<TR ALIGN="center"><TD ><A HREF = "compute_com_molecule.html">com/molecule</A></TD><TD ><A HREF = "compute_coord_atom.html">coord/atom</A></TD><TD ><A HREF = "compute_damage_atom.html">damage/atom</A></TD><TD ><A HREF = "compute_dihedral_local.html">dihedral/local</A></TD><TD ><A HREF = "compute_displace_atom.html">displace/atom</A></TD><TD ><A HREF = "compute_erotate_asphere.html">erotate/asphere</A></TD></TR>
|
|
|
|
|
<TR ALIGN="center"><TD ><A HREF = "compute_erotate_sphere.html">erotate/sphere</A></TD><TD ><A HREF = "compute_event_displace.html">event/displace</A></TD><TD ><A HREF = "compute_group_group.html">group/group</A></TD><TD ><A HREF = "compute_gyration.html">gyration</A></TD><TD ><A HREF = "compute_gyration_molecule.html">gyration/molecule</A></TD><TD ><A HREF = "compute_heat_flux.html">heat/flux</A></TD></TR>
|
|
|
|
|
<TR ALIGN="center"><TD ><A HREF = "compute_improper_local.html">improper/local</A></TD><TD ><A HREF = "compute_ke.html">ke</A></TD><TD ><A HREF = "compute_ke_atom.html">ke/atom</A></TD><TD ><A HREF = "compute_msd.html">msd</A></TD><TD ><A HREF = "compute_msd_molecule.html">msd/molecule</A></TD><TD ><A HREF = "compute_pair.html">pair</A></TD></TR>
|
|
|
|
|
<TR ALIGN="center"><TD ><A HREF = "compute_pair_local.html">pair/local</A></TD><TD ><A HREF = "compute_pe.html">pe</A></TD><TD ><A HREF = "compute_pe_atom.html">pe/atom</A></TD><TD ><A HREF = "compute_pressure.html">pressure</A></TD><TD ><A HREF = "compute_property_atom.html">property/atom</A></TD><TD ><A HREF = "compute_property_local.html">property/local</A></TD></TR>
|
|
|
|
|
<TR ALIGN="center"><TD ><A HREF = "compute_property_molecule.html">property/molecule</A></TD><TD ><A HREF = "compute_rdf.html">rdf</A></TD><TD ><A HREF = "compute_reduce.html">reduce</A></TD><TD ><A HREF = "compute_reduce.html">reduce/region</A></TD><TD ><A HREF = "compute_stress_atom.html">stress/atom</A></TD><TD ><A HREF = "compute_temp.html">temp</A></TD></TR>
|
|
|
|
|
<TR ALIGN="center"><TD ><A HREF = "compute_temp_asphere.html">temp/asphere</A></TD><TD ><A HREF = "compute_temp_com.html">temp/com</A></TD><TD ><A HREF = "compute_temp_deform.html">temp/deform</A></TD><TD ><A HREF = "compute_temp_partial.html">temp/partial</A></TD><TD ><A HREF = "compute_temp_profile.html">temp/profile</A></TD><TD ><A HREF = "compute_temp_ramp.html">temp/ramp</A></TD></TR>
|
2010-10-23 05:24:19 +08:00
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<TR ALIGN="center"><TD ><A HREF = "compute_temp_region.html">temp/region</A></TD><TD ><A HREF = "compute_temp_sphere.html">temp/sphere</A></TD><TD ><A HREF = "compute_ti.html">ti</A>
|
2006-09-22 00:22:34 +08:00
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|
</TD></TR></TABLE></DIV>
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|
2007-10-03 05:55:02 +08:00
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|
|
<P>These are compute styles contributed by users, which can be used if
|
|
|
|
|
<A HREF = "Section_start.html#2_3">LAMMPS is built with the appropriate package</A>.
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|
</P>
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|
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|
<DIV ALIGN=center><TABLE BORDER=1 >
|
2010-09-02 03:53:20 +08:00
|
|
|
<TR ALIGN="center"><TD ><A HREF = "compute_ackland_atom.html">ackland/atom</A></TD><TD ><A HREF = "compute_ke_eff.html">ke/eff</A></TD><TD ><A HREF = "compute_ke_atom_eff.html">ke/atom/eff</A></TD><TD ><A HREF = "compute_temp_eff.html">temp/eff</A></TD><TD ><A HREF = "compute_temp_deform_eff.html">temp/deform/eff</A></TD><TD ><A HREF = "compute_temp_region_eff.html">temp/region/eff</A>
|
2007-10-03 05:55:02 +08:00
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|
</TD></TR></TABLE></DIV>
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|
2007-02-10 05:37:30 +08:00
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|
<HR>
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|
2009-11-05 06:17:11 +08:00
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<H4>Pair_style potentials
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</H4>
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|
|
<P>See the <A HREF = "pair_style.html">pair_style</A> command for an overview of pair
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|
potentials. Click on the style itself for a full description:
|
2006-09-22 00:22:34 +08:00
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</P>
|
2007-09-28 07:25:52 +08:00
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|
<DIV ALIGN=center><TABLE BORDER=1 >
|
2007-10-03 05:55:02 +08:00
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<TR ALIGN="center"><TD ><A HREF = "pair_none.html">none</A></TD><TD ><A HREF = "pair_hybrid.html">hybrid</A></TD><TD ><A HREF = "pair_hybrid.html">hybrid/overlay</A></TD><TD ><A HREF = "pair_airebo.html">airebo</A></TD></TR>
|
2010-10-08 05:20:45 +08:00
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<TR ALIGN="center"><TD ><A HREF = "pair_born.html">born</A></TD><TD ><A HREF = "pair_born.html">born/coul/long</A></TD><TD ><A HREF = "pair_buck.html">buck</A></TD><TD ><A HREF = "pair_buck.html">buck/coul/cut</A></TD></TR>
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<TR ALIGN="center"><TD ><A HREF = "pair_buck.html">buck/coul/long</A></TD><TD ><A HREF = "pair_colloid.html">colloid</A></TD><TD ><A HREF = "pair_comb.html">comb</A></TD><TD ><A HREF = "pair_coul.html">coul/cut</A></TD></TR>
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<TR ALIGN="center"><TD ><A HREF = "pair_coul.html">coul/debye</A></TD><TD ><A HREF = "pair_coul.html">coul/long</A></TD><TD ><A HREF = "pair_dipole.html">dipole/cut</A></TD><TD ><A HREF = "pair_dpd.html">dpd</A></TD></TR>
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<TR ALIGN="center"><TD ><A HREF = "pair_dpd.html">dpd/tstat</A></TD><TD ><A HREF = "pair_dsmc.html">dsmc</A></TD><TD ><A HREF = "pair_eam.html">eam</A></TD><TD ><A HREF = "pair_eam.html">eam/opt</A></TD></TR>
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<TR ALIGN="center"><TD ><A HREF = "pair_eam.html">eam/alloy</A></TD><TD ><A HREF = "pair_eam.html">eam/alloy/opt</A></TD><TD ><A HREF = "pair_eam.html">eam/fs</A></TD><TD ><A HREF = "pair_eam.html">eam/fs/opt</A></TD></TR>
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<TR ALIGN="center"><TD ><A HREF = "pair_eim.html">eim</A></TD><TD ><A HREF = "pair_gauss.html">gauss</A></TD><TD ><A HREF = "pair_gayberne.html">gayberne</A></TD><TD ><A HREF = "pair_gayberne.html">gayberne/gpu</A></TD></TR>
|
2010-10-26 04:30:15 +08:00
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<TR ALIGN="center"><TD ><A HREF = "pair_gran.html">gran/hertz/history</A></TD><TD ><A HREF = "pair_gran.html">gran/hooke</A></TD><TD ><A HREF = "pair_gran.html">gran/hooke/history</A></TD><TD ><A HREF = "pair_hbond_dreiding.html">hbond/dreiding/lj</A></TD></TR>
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<TR ALIGN="center"><TD ><A HREF = "pair_hbond_dreiding.html">hbond/dreiding/morse</A></TD><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/charmm</A></TD><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/charmm/implicit</A></TD><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/long</A></TD></TR>
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<TR ALIGN="center"><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/long/opt</A></TD><TD ><A HREF = "pair_class2.html">lj/class2</A></TD><TD ><A HREF = "pair_class2.html">lj/class2/coul/cut</A></TD><TD ><A HREF = "pair_class2.html">lj/class2/coul/long</A></TD></TR>
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<TR ALIGN="center"><TD ><A HREF = "pair_lj.html">lj/cut</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/gpu</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/opt</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/cut</A></TD></TR>
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<TR ALIGN="center"><TD ><A HREF = "pair_lj.html">lj/cut/coul/debye</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/long</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/long/tip4p</A></TD><TD ><A HREF = "pair_lj_expand.html">lj/expand</A></TD></TR>
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<TR ALIGN="center"><TD ><A HREF = "pair_gromacs.html">lj/gromacs</A></TD><TD ><A HREF = "pair_gromacs.html">lj/gromacs/coul/gromacs</A></TD><TD ><A HREF = "pair_lj_smooth.html">lj/smooth</A></TD><TD ><A HREF = "pair_lj96_cut.html">lj96/cut</A></TD></TR>
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<TR ALIGN="center"><TD ><A HREF = "pair_lubricate.html">lubricate</A></TD><TD ><A HREF = "pair_meam.html">meam</A></TD><TD ><A HREF = "pair_morse.html">morse</A></TD><TD ><A HREF = "pair_morse.html">morse/opt</A></TD></TR>
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<TR ALIGN="center"><TD ><A HREF = "pair_peri.html">peri/lps</A></TD><TD ><A HREF = "pair_peri.html">peri/pmb</A></TD><TD ><A HREF = "pair_reax.html">reax</A></TD><TD ><A HREF = "pair_resquared.html">resquared</A></TD></TR>
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<TR ALIGN="center"><TD ><A HREF = "pair_soft.html">soft</A></TD><TD ><A HREF = "pair_sw.html">sw</A></TD><TD ><A HREF = "pair_table.html">table</A></TD><TD ><A HREF = "pair_tersoff.html">tersoff</A></TD></TR>
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<TR ALIGN="center"><TD ><A HREF = "pair_tersoff_zbl.html">tersoff/zbl</A></TD><TD ><A HREF = "pair_yukawa.html">yukawa</A></TD><TD ><A HREF = "pair_yukawa_colloid.html">yukawa/colloid</A>
|
2007-10-03 05:55:02 +08:00
|
|
|
</TD></TR></TABLE></DIV>
|
|
|
|
|
|
|
|
|
|
<P>These are pair styles contributed by users, which can be used if
|
|
|
|
|
<A HREF = "Section_start.html#2_3">LAMMPS is built with the appropriate package</A>.
|
|
|
|
|
</P>
|
|
|
|
|
<DIV ALIGN=center><TABLE BORDER=1 >
|
2008-02-09 05:01:37 +08:00
|
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|
<TR ALIGN="center"><TD ><A HREF = "pair_buck_coul.html">buck/coul</A></TD><TD ><A HREF = "pair_cmm.html">cg/cmm</A></TD><TD ><A HREF = "pair_cmm.html">cg/cmm/coul/cut</A></TD><TD ><A HREF = "pair_cmm.html">cg/cmm/coul/long</A></TD></TR>
|
2010-09-04 08:17:54 +08:00
|
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|
<TR ALIGN="center"><TD ><A HREF = "pair_eam.html">eam/cd</A></TD><TD ><A HREF = "pair_eff.html">eff/cut</A></TD><TD ><A HREF = "pair_lj_coul.html">lj/coul</A></TD><TD ><A HREF = "pair_reax_c.html">reax/c</A>
|
2006-09-22 00:22:34 +08:00
|
|
|
</TD></TR></TABLE></DIV>
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|
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|
2007-02-10 05:37:30 +08:00
|
|
|
<HR>
|
|
|
|
|
|
2009-11-05 06:17:11 +08:00
|
|
|
<H4>Bond_style potentials
|
|
|
|
|
</H4>
|
|
|
|
|
<P>See the <A HREF = "bond_style.html">bond_style</A> command for an overview of bond
|
|
|
|
|
potentials. Click on the style itself for a full description:
|
2007-02-10 05:37:30 +08:00
|
|
|
</P>
|
2007-09-28 07:25:52 +08:00
|
|
|
<DIV ALIGN=center><TABLE BORDER=1 >
|
2007-02-10 05:37:30 +08:00
|
|
|
<TR ALIGN="center"><TD WIDTH="100"><A HREF = "bond_none.html">none</A></TD><TD WIDTH="100"><A HREF = "bond_hybrid.html">hybrid</A></TD><TD WIDTH="100"><A HREF = "bond_class2.html">class2</A></TD><TD WIDTH="100"><A HREF = "bond_fene.html">fene</A></TD></TR>
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|
<TR ALIGN="center"><TD WIDTH="100"><A HREF = "bond_fene_expand.html">fene/expand</A></TD><TD WIDTH="100"><A HREF = "bond_harmonic.html">harmonic</A></TD><TD WIDTH="100"><A HREF = "bond_morse.html">morse</A></TD><TD WIDTH="100"><A HREF = "bond_nonlinear.html">nonlinear</A></TD></TR>
|
2009-08-11 04:13:44 +08:00
|
|
|
<TR ALIGN="center"><TD WIDTH="100"><A HREF = "bond_quartic.html">quartic</A></TD><TD WIDTH="100"><A HREF = "bond_table.html">table</A>
|
2007-02-10 05:37:30 +08:00
|
|
|
</TD></TR></TABLE></DIV>
|
|
|
|
|
|
|
|
|
|
<HR>
|
|
|
|
|
|
2009-11-05 06:17:11 +08:00
|
|
|
<H4>Angle_style potentials
|
|
|
|
|
</H4>
|
|
|
|
|
<P>See the <A HREF = "angle_style.html">angle_style</A> command for an overview of
|
|
|
|
|
angle potentials. Click on the style itself for a full description:
|
2006-09-22 00:22:34 +08:00
|
|
|
</P>
|
2007-09-28 07:25:52 +08:00
|
|
|
<DIV ALIGN=center><TABLE BORDER=1 >
|
2007-02-10 05:37:30 +08:00
|
|
|
<TR ALIGN="center"><TD WIDTH="100"><A HREF = "angle_none.html">none</A></TD><TD WIDTH="100"><A HREF = "angle_hybrid.html">hybrid</A></TD><TD WIDTH="100"><A HREF = "angle_charmm.html">charmm</A></TD><TD WIDTH="100"><A HREF = "angle_class2.html">class2</A></TD></TR>
|
2010-10-26 04:30:15 +08:00
|
|
|
<TR ALIGN="center"><TD WIDTH="100"><A HREF = "angle_cosine.html">cosine</A></TD><TD WIDTH="100"><A HREF = "angle_cosine_delta.html">cosine/delta</A></TD><TD WIDTH="100"><A HREF = "angle_cosine_periodic.html">cosine/periodic</A></TD><TD WIDTH="100"><A HREF = "angle_cosine_squared.html">cosine/squared</A></TD></TR>
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|
|
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|
<TR ALIGN="center"><TD WIDTH="100"><A HREF = "angle_harmonic.html">harmonic</A></TD><TD WIDTH="100"><A HREF = "angle_table.html">table</A>
|
2006-09-22 00:22:34 +08:00
|
|
|
</TD></TR></TABLE></DIV>
|
|
|
|
|
|
2008-02-09 05:01:37 +08:00
|
|
|
<P>These are angle styles contributed by users, which can be used if
|
|
|
|
|
<A HREF = "Section_start.html#2_3">LAMMPS is built with the appropriate package</A>.
|
|
|
|
|
</P>
|
|
|
|
|
<DIV ALIGN=center><TABLE BORDER=1 >
|
|
|
|
|
<TR ALIGN="center"><TD ><A HREF = "angle_cmm.html">cg/cmm</A>
|
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|
|
|
</TD></TR></TABLE></DIV>
|
|
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|
|
|
2007-02-10 05:37:30 +08:00
|
|
|
<HR>
|
|
|
|
|
|
2009-11-05 06:17:11 +08:00
|
|
|
<H4>Dihedral_style potentials
|
|
|
|
|
</H4>
|
|
|
|
|
<P>See the <A HREF = "dihedral_style.html">dihedral_style</A> command for an overview
|
|
|
|
|
of dihedral potentials. Click on the style itself for a full
|
2007-02-10 05:37:30 +08:00
|
|
|
description:
|
2006-09-22 00:22:34 +08:00
|
|
|
</P>
|
2007-09-28 07:25:52 +08:00
|
|
|
<DIV ALIGN=center><TABLE BORDER=1 >
|
2007-02-10 05:37:30 +08:00
|
|
|
<TR ALIGN="center"><TD WIDTH="100"><A HREF = "dihedral_none.html">none</A></TD><TD WIDTH="100"><A HREF = "dihedral_hybrid.html">hybrid</A></TD><TD WIDTH="100"><A HREF = "dihedral_charmm.html">charmm</A></TD><TD WIDTH="100"><A HREF = "dihedral_class2.html">class2</A></TD></TR>
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|
|
|
<TR ALIGN="center"><TD WIDTH="100"><A HREF = "dihedral_harmonic.html">harmonic</A></TD><TD WIDTH="100"><A HREF = "dihedral_helix.html">helix</A></TD><TD WIDTH="100"><A HREF = "dihedral_multi_harmonic.html">multi/harmonic</A></TD><TD WIDTH="100"><A HREF = "dihedral_opls.html">opls</A>
|
2006-09-22 00:22:34 +08:00
|
|
|
</TD></TR></TABLE></DIV>
|
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|
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|
2007-02-10 05:37:30 +08:00
|
|
|
<HR>
|
|
|
|
|
|
2009-11-05 06:17:11 +08:00
|
|
|
<H4>Improper_style potentials
|
|
|
|
|
</H4>
|
|
|
|
|
<P>See the <A HREF = "improper_style.html">improper_style</A> command for an overview
|
|
|
|
|
of improper potentials. Click on the style itself for a full
|
2006-09-22 00:22:34 +08:00
|
|
|
description:
|
|
|
|
|
</P>
|
2007-09-28 07:25:52 +08:00
|
|
|
<DIV ALIGN=center><TABLE BORDER=1 >
|
2007-02-10 05:37:30 +08:00
|
|
|
<TR ALIGN="center"><TD WIDTH="100"><A HREF = "improper_none.html">none</A></TD><TD WIDTH="100"><A HREF = "improper_hybrid.html">hybrid</A></TD><TD WIDTH="100"><A HREF = "improper_class2.html">class2</A></TD><TD WIDTH="100"><A HREF = "improper_cvff.html">cvff</A></TD></TR>
|
2010-10-26 04:30:15 +08:00
|
|
|
<TR ALIGN="center"><TD WIDTH="100"><A HREF = "improper_harmonic.html">harmonic</A></TD><TD WIDTH="100"><A HREF = "improper_umbrella.html">umbrella</A>
|
2006-09-22 00:22:34 +08:00
|
|
|
</TD></TR></TABLE></DIV>
|
|
|
|
|
|
2007-02-23 00:59:04 +08:00
|
|
|
<HR>
|
|
|
|
|
|
2009-11-05 06:17:11 +08:00
|
|
|
<H4>Kspace solvers
|
|
|
|
|
</H4>
|
|
|
|
|
<P>See the <A HREF = "kspace_style.html">kspace_style</A> command for an overview of
|
|
|
|
|
Kspace solvers. Click on the style itself for a full description:
|
2007-02-23 00:59:04 +08:00
|
|
|
</P>
|
2007-09-28 07:25:52 +08:00
|
|
|
<DIV ALIGN=center><TABLE BORDER=1 >
|
2007-02-23 00:59:04 +08:00
|
|
|
<TR ALIGN="center"><TD WIDTH="100"><A HREF = "kspace_style.html">ewald</A></TD><TD WIDTH="100"><A HREF = "kspace_style.html">pppm</A></TD><TD WIDTH="100"><A HREF = "kspace_style.html">pppm/tip4p</A>
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|
|
</TD></TR></TABLE></DIV>
|
|
|
|
|
|
2007-10-03 05:55:02 +08:00
|
|
|
<P>These are Kspace solvers contributed by users, which can be used if
|
|
|
|
|
<A HREF = "Section_start.html#2_3">LAMMPS is built with the appropriate package</A>.
|
|
|
|
|
</P>
|
|
|
|
|
<DIV ALIGN=center><TABLE BORDER=1 >
|
2007-10-04 01:27:50 +08:00
|
|
|
<TR ALIGN="center"><TD WIDTH="100"><A HREF = "kspace_style.html">ewald/n</A>
|
2007-10-03 05:55:02 +08:00
|
|
|
</TD></TR></TABLE></DIV>
|
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|
2006-09-22 00:22:34 +08:00
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</HTML>
|
