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doc/compute_gyration_molecule.html
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@ -13,14 +13,23 @@
</H3>
<P><B>Syntax:</B>
</P>
<PRE>compute ID group-ID gyration/molecule
<PRE>compute ID group-ID gyration/molecule keyword value ...
</PRE>
<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
<LI>gyration/molecule = style name of this compute command
<LI>zero or more keyword/value pairs may be appended
<LI>keyword = <I>tensor</I>
<I>tensor</I> value = none
</UL>
<P><B>Examples:</B>
</P>
<PRE>compute 1 molecule gyration/molecule
<PRE>compute 1 molecule gyration/molecule
compute 2 molecule gyration/molecule tensor
</PRE>
<P><B>Description:</B>
</P>
@ -37,6 +46,13 @@ formula
position of the molecule, and the sum is over all atoms in the
molecule and in the group.
</P>
<P>If the <I>tensor</I> keyword is specified, then the scalar Rg value is not
calculated, but an Rg tensor is instead calculated for each molecule.
The formula for the components of the tensor is the same as the above
formula, except that (Ri - Rcm)^2 is replaced by (Rix - Rcmx) * (Riy -
Rcmy) for the xy component, etc. The 6 components of the tensor are
ordered xx, yy, zz, xy, xz, yz.
</P>
<P>Rg for a particular molecule is 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
@ -60,14 +76,18 @@ image</A> command.
</P>
<P><B>Output info:</B>
</P>
<P>This compute calculates a global vector of Rg values where the length
of the vector = Nmolecules. These values can be used by any command
that uses global vector values from a compute as input. See <A HREF = "Section_howto.html#howto_15">this
<P>This compute calculates a global vector if the <I>tensor</I> keyword is not
specified and a global array if it is. The length of the vector or
number of rows in the array is the number of molecules. If the
<I>tensor</I> keyword is specified, the global array has 6 columns. The
vector or array can be accessed by any command that uses global values
from a compute as input. See <A HREF = "Section_howto.html#howto_15">this
section</A> for an overview of LAMMPS output
options.
</P>
<P>The vector values calculated by this compute are "intensive". The
vector values will be in distance <A HREF = "units.html">units</A>.
<P>All the vector or array values calculated by this compute are
"intensive". The vector or array values will be in distance
<A HREF = "units.html">units</A>.
</P>
<P><B>Restrictions:</B> none
</P>