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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
This commit is contained in:
athomps 2015-07-08 02:31:04 +00:00
parent 1d04d83b1e
commit d464e971e4
2 changed files with 16 additions and 6 deletions
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11
doc/fix_gcmc.html
View File

@ -143,13 +143,18 @@ interactions. Specifically, avoid performing so many MC translations
per timestep that atoms can move beyond the neighbor list skin
distance. See the <A HREF = "neighbor.html">neighbor</A> command for details.
</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
simulation cell or region, and new atom velocities are randomly chosen from
the specified temperature distribution given by T. Relative
coordinates for atoms in a molecule are taken from the template
molecule provided by the user. A random initial rotation is used in
the case of molecule insertions.
molecule provided by the user, with the origin of the relative
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>Individual atoms are inserted, unless the <I>mol</I> keyword is used. It
specifies a <I>template-ID</I> previously defined using the

11
doc/fix_gcmc.txt
View File

@ -128,13 +128,18 @@ interactions. Specifically, avoid performing so many MC translations
per timestep that atoms can move beyond the neighbor list skin
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
simulation cell or region, and new atom velocities are randomly chosen from
the specified temperature distribution given by T. Relative
coordinates for atoms in a molecule are taken from the template
molecule provided by the user. A random initial rotation is used in
the case of molecule insertions.
molecule provided by the user, with the origin of the relative
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
specifies a {template-ID} previously defined using the