On Sat, Apr 20, 2013 at 11:17 PM, Ethan Merritt <[email protected]>wrote:
> This is far from the first time I've ranted on the subject. > What is really needed is a "TLS group" field in the ATOM record so that > each atom is unambiguously associated with a TLS group that > describes its displacement. No separate ANISOU needed or wanted. > I think migrating to mmCIF may finally solve this issue (among other things, it may actually have a formal specification for TLS groups). [aside: I know that phenix can refine individual aniso ADP components > on top of the TLS, but IMNHSO this is not a correct thing to do]. > I should check this with Pavel, but my understanding is that the program wouldn't actually allow both TLS and anisotropic ADPs for the same atoms - just TLS for one set of atoms, aniso for another. That, I believe, is false. There is no program that refines TLS > groups without writing out the refined parameters in the output > file. > Sorry, I was unclear - I meant that other (non-refinement) programs which manipulate PDB files don't reliably preserve remark records. (Including many in Phenix, I'm afraid.) -Nat
