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Commit d464e971 authored by athomps's avatar athomps
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Added clarification about template molecule coordinates

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13540 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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...@@ -143,13 +143,18 @@ interactions. Specifically, avoid performing so many MC translations ...@@ -143,13 +143,18 @@ interactions. Specifically, avoid performing so many MC translations
per timestep that atoms can move beyond the neighbor list skin per timestep that atoms can move beyond the neighbor list skin
distance. See the <A HREF = "neighbor.html">neighbor</A> command for details. distance. See the <A HREF = "neighbor.html">neighbor</A> command for details.
</P> </P>
<P>When an atom or molecule is to be inserted, its center-of-mass <P>When an atom or molecule is to be inserted, its
coordinates are chosen at a random position within the current coordinates are chosen at a random position within the current
simulation cell or region, and new atom velocities are randomly chosen from simulation cell or region, and new atom velocities are randomly chosen from
the specified temperature distribution given by T. Relative the specified temperature distribution given by T. Relative
coordinates for atoms in a molecule are taken from the template coordinates for atoms in a molecule are taken from the template
molecule provided by the user. A random initial rotation is used in molecule provided by the user, with the origin of the relative
the case of molecule insertions. coordinates coinciding with the chosen insertion point. This means
that if the origin of the template molecule coordinate system
lies far from the center of the template molecule,
the inserted molecule will lie far from the insertion point.
A random initial rotation is used in
the case of molecule insertions.
</P> </P>
<P>Individual atoms are inserted, unless the <I>mol</I> keyword is used. It <P>Individual atoms are inserted, unless the <I>mol</I> keyword is used. It
specifies a <I>template-ID</I> previously defined using the specifies a <I>template-ID</I> previously defined using the
......
...@@ -128,13 +128,18 @@ interactions. Specifically, avoid performing so many MC translations ...@@ -128,13 +128,18 @@ interactions. Specifically, avoid performing so many MC translations
per timestep that atoms can move beyond the neighbor list skin per timestep that atoms can move beyond the neighbor list skin
distance. See the "neighbor"_neighbor.html command for details. distance. See the "neighbor"_neighbor.html command for details.
When an atom or molecule is to be inserted, its center-of-mass When an atom or molecule is to be inserted, its
coordinates are chosen at a random position within the current coordinates are chosen at a random position within the current
simulation cell or region, and new atom velocities are randomly chosen from simulation cell or region, and new atom velocities are randomly chosen from
the specified temperature distribution given by T. Relative the specified temperature distribution given by T. Relative
coordinates for atoms in a molecule are taken from the template coordinates for atoms in a molecule are taken from the template
molecule provided by the user. A random initial rotation is used in molecule provided by the user, with the origin of the relative
the case of molecule insertions. coordinates coinciding with the chosen insertion point. This means
that if the origin of the template molecule coordinate system
lies far from the center of the template molecule,
the inserted molecule will lie far from the insertion point.
A random initial rotation is used in
the case of molecule insertions.
Individual atoms are inserted, unless the {mol} keyword is used. It Individual atoms are inserted, unless the {mol} keyword is used. It
specifies a {template-ID} previously defined using the specifies a {template-ID} previously defined using the
......
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