From 9213a784e724aef65decf4992427bb56cd03aa7c Mon Sep 17 00:00:00 2001 From: athomps Date: Sat, 1 Aug 2015 16:13:14 +0000 Subject: [PATCH] Tweaked description of insertion rotation git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13813 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- doc/fix_gcmc.txt | 18 ++++++------------ 1 file changed, 6 insertions(+), 12 deletions(-) diff --git a/doc/fix_gcmc.txt b/doc/fix_gcmc.txt index ca3f424596..7fb0ff6966 100644 --- a/doc/fix_gcmc.txt +++ b/doc/fix_gcmc.txt @@ -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.