diff --git a/doc/fix_gcmc.html b/doc/fix_gcmc.html index 1420ebd92456097d7998ab14acfd3aede545a186..d4f70661dfbbf667c4e51aa53a312f6102a8ef3e 100644 --- a/doc/fix_gcmc.html +++ b/doc/fix_gcmc.html @@ -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 diff --git a/doc/fix_gcmc.txt b/doc/fix_gcmc.txt index 5d94f0576d145f0043b376ce031e5cb4767ca77c..288e609f05f014da3c51f66445c3847123d1e333 100644 --- a/doc/fix_gcmc.txt +++ b/doc/fix_gcmc.txt @@ -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