hari jayaram wrote:
I was just noticing that the rotamer analysis still flags a lot of the
rotamers as being bad. I didnt realize I was using version 0.2 on our
old lab machine. I did read that after 0.4 , coot switched to using
David Richardsons library. Is it possible to use the old library. Are
the large number of flagged rotamers still a known issue?
Dear Hari,
Yes, the large number of unknown rotamers is an known issue. It is
scheduled for analysis/fix before 0.5 is released. What I currently
think is the problem is that in the Molprobity analysis, they use a
sophisticated non-gaussian chi-angle distribution model, whereas the one
currently in Coot is quite simple-minded (it was appropriate for the
Dunbrack rotamer library). I am hoping that we can use the Molprobity
chi-angle distributions and that will fix the problem.
Regards,
Paul.
