Hi Christoph,
On one of your points:
> The second question is more about the handling of the restraints itself.
> Although some restraints work on pseudoatoms (like methyl groups), this
> fact seems not to be reflected in the distance that should be enlarged
> to account for the difference between the geometric center of a group
> (to which the restraint is applied) and the hydrogens.
Not if you use r^-6 type averaging, which is what I would recommend in any
case... . If you do want to use pseudoatom corrections, they are stored in
the reference data for all relevant 'atom sets', so it should be easy to
add them during the generation of the constraints (Tim?).
As for the 'swapping' of hydrogens, this should indeed only be done during
the structure calculation - is the output inconsistent right now?
Wim
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