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Tweaked description of insertion rotation 

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13813 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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athomps 2015-08-01 16:13:14 +00:00
parent 80a58bfc47
commit 9213a784e7
1 changed files with 6 additions and 12 deletions
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18
doc/fix_gcmc.txt
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@ -133,13 +133,9 @@ 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, 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.
molecule provided by the user. The center of mass of the molecule
is placed at the insertion point. The orientation of the molecule
is chosen at random by rotating about this point.
Individual atoms are inserted, unless the {mol} keyword is used. It
specifies a {template-ID} previously defined using the
@ -167,11 +163,9 @@ the angle in degrees. Rotations are performed by generating a random
point on the unit sphere and a random rotation angle on the
range \[0,maxangle). The molecule is then rotated by that angle about an
axis passing through the molecule center of mass. The axis is parallel
to the unit vector defined by the point on the unit sphere. The
same procedure is used for randomly rotating molecules when they
are inserted, except that the rotation axis passes through whatever
origin is used for the molecule template, and the maximum angle is
360 degrees.
to the unit vector defined by the point on the unit sphere.
The same procedure is used for randomly rotating molecules when they
are inserted, except that the maximum angle is 360 degrees.
Note that fix GCMC does not use configurational bias
MC or any other kind of sampling of intramolecular degrees of freedom.