(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 fo
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
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 cell, they will necessarily be distributed
more sparsely in projecti
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
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 dis
i.lbl.gov/cctbx_sources/cctbx/development/random_structure.py
Around the middle of the file, "class xray_structure"
From: "Mueller, Juergen-Joachim" <[EMAIL PROTECTED]>
To: CCP4BB@JISCMAIL.AC.UK
Sent: Friday, November 28, 2008 1:59:32 AM
Su
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 nei
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
