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</H3>
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<P><B>Syntax:</B>
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</P>
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<PRE>create_box N region-ID
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<PRE>create_box N region-ID keyword value ...
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</PRE>
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<UL><LI>N = # of atom types to use in this simulation
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<UL><LI>N = # of atom types to use in this simulation
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<LI>region-ID = ID of region to use as simulation domain
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<LI>zero or more keyword/value pairs may be appended
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<LI>keyword = <I>bond types</I> or <I>angle types</I> or <I>dihedral types</I> or <I>improper types</I> or <I>extra bond per atom</I> or <I>extra angle per atom</I> or <I>extra dihedral per atom</I> or <I>extra improper per atom</I>
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<PRE> <I>bond types</I> value = # of bond types
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<I>angle types</I> value = # of angle types
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<I>dihedral types</I> value = # of dihedral types
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<I>improper types</I> value = # of improper types
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<I>extra bond per atom</I> value = # of bonds per atom
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<I>extra angle per atom</I> value = # of angles per atom
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<I>extra dihedral per atom</I> value = # of dihedrals per atom
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<I>extra improper per atom</I> value = # of impropers per atom
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</PRE>
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</UL>
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<P><B>Examples:</B>
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</P>
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<PRE>create_box 2 mybox
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<PRE>create_box 2 mybox
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create_box 2 mybox "bond types" 2 "extra bond per atom" 1
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</PRE>
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<P><B>Description:</B>
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</P>
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@ -84,6 +101,30 @@ boundary conditions (see the <A HREF = "boundary.html">boundary</A> command), a
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(mostly empty) box may cause a parallel simulation to lose atoms the
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first time that LAMMPS shrink-wraps the box around the atoms.
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</P>
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<HR>
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<P>The optional keywords can be used to create a system that allows for
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bond (angle, dihedral, improper) interactions to be added later,
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similar to the way they would be specified in a data file. Note that
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if these keywords are not used, then the create_box command creates an
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atomic (non-molecular) simulation that does not allow bonds between
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pairs of atoms to be defined or a <A HREF = "bond_style.html">bond potential</A> to
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be specified.
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</P>
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<P>As an example, see the examples/deposit/in.deposit.mol script, which
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deposits molecules onto a substrate. Initially there are no molecules
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in the system, but they are added later by the <A HREF = "fix_deposit.html">fix
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deposit</A> command. The create_box command is used in
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the script with the "bond types" and "extra bond per atom" keywords to
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allow molecules with bonds to be later added to the system.
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</P>
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<P>The keywords that can be specified are listed above. Note that each
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is a multi-word keyword which must be specified as a single argument.
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This means the keyword must be enclosed in quotes, as in the example
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above.
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</P>
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<HR>
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<P><B>Restrictions:</B>
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</P>
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<P>An <A HREF = "atom_style.html">atom_style</A> and <A HREF = "region.html">region</A> must have
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@ -91,7 +132,8 @@ been previously defined to use this command.
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</P>
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<P><B>Related commands:</B>
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</P>
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<P><A HREF = "create_atoms.html">create_atoms</A>, <A HREF = "region.html">region</A>
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<P><A HREF = "read_data.html">read_data</A>, <A HREF = "create_atoms.html">create_atoms</A>,
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<A HREF = "region.html">region</A>
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</P>
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<P><B>Default:</B> none
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</P>
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@ -10,14 +10,26 @@ create_box command :h3
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[Syntax:]
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create_box N region-ID :pre
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create_box N region-ID keyword value ... :pre
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N = # of atom types to use in this simulation
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region-ID = ID of region to use as simulation domain :ul
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N = # of atom types to use in this simulation :ulb,l
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region-ID = ID of region to use as simulation domain :l
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zero or more keyword/value pairs may be appended :l
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keyword = {bond types} or {angle types} or {dihedral types} or {improper types} or {extra bond per atom} or {extra angle per atom} or {extra dihedral per atom} or {extra improper per atom} :l
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{bond types} value = # of bond types
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{angle types} value = # of angle types
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{dihedral types} value = # of dihedral types
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{improper types} value = # of improper types
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{extra bond per atom} value = # of bonds per atom
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{extra angle per atom} value = # of angles per atom
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{extra dihedral per atom} value = # of dihedrals per atom
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{extra improper per atom} value = # of impropers per atom :pre
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:ule
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[Examples:]
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create_box 2 mybox :pre
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create_box 2 mybox
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create_box 2 mybox "bond types" 2 "extra bond per atom" 1 :pre
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[Description:]
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@ -81,6 +93,30 @@ boundary conditions (see the "boundary"_boundary.html command), a huge
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(mostly empty) box may cause a parallel simulation to lose atoms the
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first time that LAMMPS shrink-wraps the box around the atoms.
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:line
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The optional keywords can be used to create a system that allows for
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bond (angle, dihedral, improper) interactions to be added later,
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similar to the way they would be specified in a data file. Note that
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if these keywords are not used, then the create_box command creates an
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atomic (non-molecular) simulation that does not allow bonds between
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pairs of atoms to be defined or a "bond potential"_bond_style.html to
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be specified.
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As an example, see the examples/deposit/in.deposit.mol script, which
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deposits molecules onto a substrate. Initially there are no molecules
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in the system, but they are added later by the "fix
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deposit"_fix_deposit.html command. The create_box command is used in
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the script with the "bond types" and "extra bond per atom" keywords to
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allow molecules with bonds to be later added to the system.
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The keywords that can be specified are listed above. Note that each
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is a multi-word keyword which must be specified as a single argument.
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This means the keyword must be enclosed in quotes, as in the example
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above.
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:line
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[Restrictions:]
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An "atom_style"_atom_style.html and "region"_region.html must have
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@ -88,6 +124,7 @@ been previously defined to use this command.
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[Related commands:]
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"create_atoms"_create_atoms.html, "region"_region.html
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"read_data"_read_data.html, "create_atoms"_create_atoms.html,
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"region"_region.html
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[Default:] none
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@ -103,6 +103,9 @@ is different than the default.
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<LI><I>dihedral types</I> = # of dihedral types in system
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<LI><I>improper types</I> = # of improper types in system
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<LI><I>extra bond per atom</I> = leave space for this many new bonds per atom
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<LI><I>extra angle per atom</I> = leave space for this many new angles per atom
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<LI><I>extra dihedral per atom</I> = leave space for this many new dihedrals per atom
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<LI><I>extra improper per atom</I> = leave space for this many new impropers per atom
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<LI><I>ellipsoids</I> = # of ellipsoids in system
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<LI><I>lines</I> = # of line segments in system
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<LI><I>triangles</I> = # of triangles in system
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@ -178,10 +181,12 @@ command). When using "shrink-wrap" boundary conditions (see the
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a parallel simulation to lose atoms the first time that LAMMPS
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shrink-wraps the box around the atoms.
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</P>
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<P>The "extra bond per atom" setting should be used if new bonds will be
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added to the system when a simulation runs, e.g. by using the <A HREF = "fix_bond_create.html">fix
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<P>The "extra bond per atom" setting (angle, dihedral, improper) should
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be used if new bonds (angles, dihedrals, impropers) will be added to
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the system when a simulation runs, e.g. by using the <A HREF = "fix_bond_create.html">fix
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bond/create</A> command. This will pre-allocate
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space in LAMMPS data structures for storing the new bonds.
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space in LAMMPS data structures for storing the new bonds (angles,
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dihedrals, impropers).
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</P>
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<P>The "ellipsoids" and "lines" and "triangles" and "bodies" settings are
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only used with <A HREF = "atom_style.html">atom_style ellipsoid or line or tri or
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{dihedral types} = # of dihedral types in system
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{improper types} = # of improper types in system
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{extra bond per atom} = leave space for this many new bonds per atom
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{extra angle per atom} = leave space for this many new angles per atom
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{extra dihedral per atom} = leave space for this many new dihedrals per atom
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{extra improper per atom} = leave space for this many new impropers per atom
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{ellipsoids} = # of ellipsoids in system
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{lines} = # of line segments in system
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{triangles} = # of triangles in system
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@ -172,10 +175,12 @@ command). When using "shrink-wrap" boundary conditions (see the
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a parallel simulation to lose atoms the first time that LAMMPS
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shrink-wraps the box around the atoms.
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The "extra bond per atom" setting should be used if new bonds will be
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added to the system when a simulation runs, e.g. by using the "fix
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The "extra bond per atom" setting (angle, dihedral, improper) should
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be used if new bonds (angles, dihedrals, impropers) will be added to
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the system when a simulation runs, e.g. by using the "fix
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bond/create"_fix_bond_create.html command. This will pre-allocate
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space in LAMMPS data structures for storing the new bonds.
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space in LAMMPS data structures for storing the new bonds (angles,
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dihedrals, impropers).
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The "ellipsoids" and "lines" and "triangles" and "bodies" settings are
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only used with "atom_style ellipsoid or line or tri or
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