Hi,
We are currently studying a system for which many structures are available.
We thought it would be a great idea to compare X-H (N-H in our case)
orientations to spot residues for which the orientation varies in the
different structures, i.e. for which there might be important motions.
We th
Hi,
I'm actually changing that code at the moment. If you follow my
commit messages you'll see how this will be handled in relax, very
soon. The changes are happening in the multi_structure branch where I
am introducing the distinction between different models (the same
molecules but with differ
Hi Ed,
Thanks for the detailed and rapid answer !
These functionalities would be great ! The use of X-H vectors
orientations spread could be used in cases where several structures are
present to assess flexibility from different structures ! This would
allow a better use of these structures, but
Hi,
relax already stores all the bond vectors in the spin container, if
the ave argument to structure.vectors() is set to False and multiple
models are loaded. There's nothing to dump these values to a file yet
though (value.write() I don't think can output lists or vectors), or
nothing to really
Oh, maybe you want the spin loop set up like:
for spin, spin_id in spin_loop(return_id=True):
print "%s %s" % (spin_id, spin.xh_vect)
So you know which molecule/residue/atom you are looking at.
Regards,
Edward
On Sun, Jan 18, 2009 at 1:26 PM, Edward d'Auvergne wrote:
> Hi,
>
> relax alre
Hi Ed,
I tried what you proposed...
from generic_fns.mol_res_spin import spin_loop
pipe.create()
sequence.read()
structure.read_pdb()
structure.vectors()
for spin, spin_id in spin_loop(return_id=True):
print "%s %s" % (spin_id, spin.xh_vect)
Hi,
Sorry for not getting back to this message earlier, I've had a few
deadlines lately. Please see below for more.
On Wed, Feb 4, 2009 at 9:16 PM, Sébastien Morin
wrote:
> Hi Ed,
>
> I tried what you proposed...
>
>
> from generic_fns.mol_res_spin import spin_loop
> p
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