Thanks Paul.
I thought it would be something like that. Now I've tested again,
I see that torsion general works fine for side chain bonds,
but it doesn't seem to work for main-chain, does this sound right?
In some earlier vintage crystallography graphics programs
it was possible to "tor" main chain bonds and make a large
chunk of structure twirl around on the screen along with the rotating
bond (a very amusing sight!).
I was hoping to be able to do exactly this for the purpose of
repositioning of a relatively large chunk of atoms in a
a theoretical model, guess I will look for another way.
Cathy
On Mar 2, 2009, at 8:15 PM, Paul Emsley wrote:
Cathy Lawson wrote:
I'd be grateful for a short click-by-click description of how to use
"torsion general." I haven't been able to find documentation for
this.
Thanks in advance.
Hi Cathy,
Thanks for pointing out the lack of documentation on this. I'll
make a note to
add some.
You need to click on the torsion-general icon, then click 4 atoms
that describe
the torsion - the first atom will be the base (non moving) part of
the atom
tree, on clicking the 4th atom a dialog will pop up with a
"Reverse" button [1].
Move this dialog out of the way and then left mouse click and drag
in the main
window will rotate the moving/"top" part of the residue round the
clicked atoms
2 and 3. When you are happy, click "Accept".
Window focus may be an issue - depending on your setting, the
window manager may
eat one of your clicks as you change focus between the dialog and
the main
graphics window (this I find annoying and there are instructions in
the FAQ on
how to turn that off for various systems).
Paul.
[1] which may not work in 0.6-pre (grumble/sigh/sorry). If it
doesn't not work,
the "Reverse" button should invert the moving and "base" part of
the residue.
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http://rutchem.rutgers.edu/~lawson
