Ethan A Merritt wrote:
On Friday 28 November 2008, Mueller, Juergen-Joachim wrote:
Dear all,
does anybody know a program to
fill an unit cell a,b,c randomly by an arbitrary number
of spheres (atoms)?
First you would need to define random.
Uniform density throughout the lattice?
Uniform
On Monday 01 December 2008 10:28:34 Edward A. Berry wrote:
Ethan A Merritt wrote:
On Friday 28 November 2008, Mueller, Juergen-Joachim wrote:
Dear all,
does anybody know a program to
fill an unit cell a,b,c randomly by an arbitrary number
of spheres (atoms)?
First you would need to
On Monday 01 December 2008 15:07:56 Edward A. Berry wrote:
Thanks, Ethan,
For your third point- I realized (after sending) that the distribution
would be stretched along the long axis- but actually I'm having
a hard time coming to grips with that conceptually- if there
are n atoms in the
(I don't remember the motivation for the original question.)
Shake-and-Bake used to generate random atoms in an asymmetric unit, and
the program kept the atoms spaced by at least a bond length. Since
PDB entry 2erl, I am not up to date on Shake-and-Bake's current set of
tricks.
The crystal
Dear all,
does anybody know a program to
fill an unit cell a,b,c randomly by an arbitrary number
of spheres (atoms)?
Thank you for help,
Juergen
On Friday 28 November 2008, Mueller, Juergen-Joachim wrote:
Dear all,
does anybody know a program to
fill an unit cell a,b,c randomly by an arbitrary number
of spheres (atoms)?
First you would need to define random.
Uniform density throughout the lattice?
Uniform distribution of
