On 31/12/13 01:39, Mark A Saper wrote:
The regularize command (without a map) tends to move things more than I think they
should. Perhaps the end atoms should be fixed. How would one restrain atoms to their
starting coordinates? From the old days I recall Frodo's "REFI" command being
better behaved. Any thoughts on this?
Hi Mark,
This has been reworked only very recently (2 weeks ago or so). It now
seems to me that the sphere regularize function (you can limit it to
neighbour regularize if you like, but I haven't done that) is better
that the simple residue regularization function that you get with the
toolbar button.
As well as Fixed atoms (mentioned by Oliver), you can use initial
position restraints, e.g.
add_initial_position_restraints(0, [["A", 25, ""]], 0.1)
You can also import ProSMART restraints to reduce local relative movements.
Paul.
