(69f4457f) · Commits · 郑智淋 / lammps

doc/atom_style.html

+12 −0

Original line number	Diff line number	Diff line
		@@ -147,6 +147,18 @@ molecule and which atom-within-the-molecule they represent. Using the
		can save memory for systems comprised of a large number of small
		molecules, all of a single type (or small number of types).
		</P>
		<P>IMPORTANT NOTE: When using the <I>template</I> style with a <A HREF = "molecule.html">molecule
		template</A> that contains multiple molecules, you should
		insure the atom types, bond types, angle_types, etc in all the
		molecules are consistent. E.g. if one molecule represents H2O and
		another CO2, then you probably do not want each molecule file to
		define 2 atom types and a single bond type, because they will conflict
		with each other when a mixture system of H2O and CO2 molecules is
		defined, e.g. by the <A HREF = "read_data.html">read_data</A> command. Rather the
		H2O molecule should define atom types 1 and 2, and bond type 1. And
		the CO2 molecule should define atom types 3 and 4 (or atom types 3 and
		2 if a single oxygen type is desired), and bond type 2.
		</P>
		<P>For the <I>body</I> style, the particles are arbitrary bodies with internal
		attributes defined by the "style" of the bodies, which is specified by
		the <I>bstyle</I> argument. Body particles can represent complex entities,

+12 −0

Original line number	Diff line number	Diff line
		@@ -143,6 +143,18 @@ molecule and which atom-within-the-molecule they represent. Using the
		can save memory for systems comprised of a large number of small
		molecules, all of a single type (or small number of types).

		IMPORTANT NOTE: When using the {template} style with a "molecule
		template"_molecule.html that contains multiple molecules, you should
		insure the atom types, bond types, angle_types, etc in all the
		molecules are consistent. E.g. if one molecule represents H2O and
		another CO2, then you probably do not want each molecule file to
		define 2 atom types and a single bond type, because they will conflict
		with each other when a mixture system of H2O and CO2 molecules is
		defined, e.g. by the "read_data"_read_data.html command. Rather the
		H2O molecule should define atom types 1 and 2, and bond type 1. And
		the CO2 molecule should define atom types 3 and 4 (or atom types 3 and
		2 if a single oxygen type is desired), and bond type 2.

		For the {body} style, the particles are arbitrary bodies with internal
		attributes defined by the "style" of the bodies, which is specified by
		the {bstyle} argument. Body particles can represent complex entities,

+12 −0

Original line number	Diff line number	Diff line
		@@ -49,6 +49,18 @@ contains multiple molecules. The <A HREF = "atom_style.html">atom_style
		template</A> command allows multiple-molecule templates
		to define a system with more than one templated molecule.
		</P>
		<P>IMPORTANT NOTE: When using the <A HREF = "atom_style.html">atom_style template</A>
		command with a molecule template that contains multiple molecules, you
		should insure the atom types, bond types, angle_types, etc in all the
		molecules are consistent. E.g. if one molecule represents H2O and
		another CO2, then you probably do not want each molecule file to
		define 2 atom types and a single bond type, because they will conflict
		with each other when a mixture system of H2O and CO2 molecules is
		defined, e.g. by the <A HREF = "read_data.html">read_data</A> command. Rather the
		H2O molecule should define atom types 1 and 2, and bond type 1. And
		the CO2 molecule should define atom types 3 and 4 (or atom types 3 and
		2 if a single oxygen type is desired), and bond type 2.
		</P>
		<P>The format of an individual molecule file is similar to the data file
		read by the <A HREF = "read_data.html">read_data</A> commands, and is as follows.
		</P>

+12 −0

Original line number	Diff line number	Diff line
		@@ -46,6 +46,18 @@ contains multiple molecules. The "atom_style
		template"_atom_style.html command allows multiple-molecule templates
		to define a system with more than one templated molecule.

		IMPORTANT NOTE: When using the "atom_style template"_atom_style.html
		command with a molecule template that contains multiple molecules, you
		should insure the atom types, bond types, angle_types, etc in all the
		molecules are consistent. E.g. if one molecule represents H2O and
		another CO2, then you probably do not want each molecule file to
		define 2 atom types and a single bond type, because they will conflict
		with each other when a mixture system of H2O and CO2 molecules is
		defined, e.g. by the "read_data"_read_data.html command. Rather the
		H2O molecule should define atom types 1 and 2, and bond type 1. And
		the CO2 molecule should define atom types 3 and 4 (or atom types 3 and
		2 if a single oxygen type is desired), and bond type 2.

		The format of an individual molecule file is similar to the data file
		read by the "read_data"_read_data.html commands, and is as follows.

+9 −0

Original line number	Diff line number	Diff line
		@@ -208,6 +208,15 @@ are point particles. See the discussion of ellipsoidflag and the
		<I>Triangles</I> section below. See the discussion of bodyflag and the
		<I>Bodies</I> section below.
		</P>
		<P>IMPORTANT NOTE: For <A HREF = "atom_style.html">atom_style template</A>, the
		molecular topology (bonds,angles,etc) is contained in the molecule
		templates read-in by the <A HREF = "molecule.html">molecule</A> command. This means
		you cannot set the <I>bonds</I>, <I>angles</I>, etc header keywords in the data
		file, nor can you define <I>Bonds</I>, <I>Angles</I>, etc sections as discussed
		below. You can set the <I>bond types</I>, <I>angle types</I>, etc header
		keywords, though it is not necessary. If specified, they must match
		the maximum values defined in any of the template molecules.
		</P>
		<HR>

		<P>These are the section keywords for the body of the file.