(1fa91920) · Commits · 郑智淋 / lammps

doc/compute_com.html

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		@@ -60,7 +60,9 @@ number of atoms in the simulation.
		</P>
		<P><B>Restrictions:</B> none
		</P>
		<P><B>Related commands:</B> none
		<P><B>Related commands:</B>
		</P>
		<P><A HREF = "compute_com_molecule.html">compute com/molecule</A>
		</P>
		<P><B>Default:</B> none
		</P>

+3 −1

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		@@ -57,6 +57,8 @@ number of atoms in the simulation.

		[Restrictions:] none

		[Related commands:] none
		[Related commands:]

		"compute com/molecule"_compute_com_molecule.html

		[Default:] none

+3 −3

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		@@ -28,8 +28,8 @@
		molecules. The calculation includes all effects due to atoms passing
		thru periodic boundaries.
		</P>
		<P>The x,y,z coordinate of the center-of-mass for a particular molecule
		is only computed if one or more of its atoms are in the specified
		<P>The x,y,z coordinates of the center-of-mass for a particular molecule
		are only computed if one or more of its atoms are in the specified
		group. Normally all atoms in the molecule should be in the group,
		however this is not required. LAMMPS will warn you if this is not the
		case. Only atoms in the group contribute to the center-of-mass
		@@ -59,7 +59,7 @@ file</A> containing coordinates of the atoms in the bodies.
		</P>
		<P><B>Output info:</B>
		</P>
		<P>This compute calculates a global array with the number of rows =
		<P>This compute calculates a global array where the number of rows =
		Nmolecules and the number of columns = 3 for the x,y,z center-of-mass
		coordinates of each molecule. These values can be accessed by any
		command that uses global array values from a compute as input. See

+3 −3

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		@@ -25,8 +25,8 @@ Define a computation that calculates the center-of-mass of individual
		molecules. The calculation includes all effects due to atoms passing
		thru periodic boundaries.

		The x,y,z coordinate of the center-of-mass for a particular molecule
		is only computed if one or more of its atoms are in the specified
		The x,y,z coordinates of the center-of-mass for a particular molecule
		are only computed if one or more of its atoms are in the specified
		group. Normally all atoms in the molecule should be in the group,
		however this is not required. LAMMPS will warn you if this is not the
		case. Only atoms in the group contribute to the center-of-mass
		@@ -56,7 +56,7 @@ file"_dump.html containing coordinates of the atoms in the bodies.

		[Output info:]

		This compute calculates a global array with the number of rows =
		This compute calculates a global array where the number of rows =
		Nmolecules and the number of columns = 3 for the x,y,z center-of-mass
		coordinates of each molecule. These values can be accessed by any
		command that uses global array values from a compute as input. See

+5 −3

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		@@ -33,8 +33,8 @@ this formula
		</P>
		<CENTER><IMG SRC = "Eqs/compute_gyration.jpg">
		</CENTER>
		<P>where M is the total mass of the group and Rcm is the center-of-mass
		position of the group.
		<P>where M is the total mass of the group, Rcm is the center-of-mass
		position of the group, and the sum is over all atoms in the group.
		</P>
		<P>IMPORTANT NOTE: The coordinates of an atom contribute to Rg in
		"unwrapped" form, by using the image flags associated with each atom.
		@@ -57,7 +57,9 @@ is independent of the number of atoms in the simulation.
		</P>
		<P><B>Restrictions:</B> none
		</P>
		<P><B>Related commands:</B> none
		<P><B>Related commands:</B>
		</P>
		<P><A HREF = "compute_gyration_molecule.html">compute gyration/molecule</A>
		</P>
		<P><B>Default:</B> none
		</P>