Re: [COOT] partial double conformers

2012-06-11 Thread Ed Pozharski
Tim, On Thu, 2012-06-07 at 09:18 +0200, Tim Gruene wrote: > - in general, rather than your specific case, I consider it bad > practice to not split the full side chain but restrict the multiple > conformation to a single atom. Maybe this is the reason coot does not > offer this option. I agree.

Re: [COOT] partial double conformers

2012-06-07 Thread Tim Gruene
-BEGIN PGP SIGNED MESSAGE- Hash: SHA1 Hi Ed, I had assumed that you had not yet refined with dual conformation but only one and see one extra peak at the position of the second CE. In that case your map would be biased by having only one conformation. Even if the coordinates of the remai

Re: [COOT] partial double conformers

2012-06-06 Thread Ed Pozharski
Tim, that is of course different from my original question, which was more about coot capabilities. It's ~1.7A, and I am not sure what you mean by model bias. To be more specific, there is a positive density peak suggesting alternative position for CE. When refined with full set of atoms, every

Re: [COOT] partial double conformers

2012-06-06 Thread Tim Gruene
-BEGIN PGP SIGNED MESSAGE- Hash: SHA1 Dear Ed, what resolution do your data have which make you think that the map you are staring at is without model bias? It is worth splitting the whole side chain for dual conformations and unlikely that really only one single atom as two possible conf

[COOT] partial double conformers

2012-06-06 Thread Ed Pozharski
Are there plans to implement a "partial" double conformer feature? What I mean by this is that currently one can only choose whether to make alternate conformers with or without backbone atoms. I am staring at a methionine which only appears to have CE in different position, so it does not seem r