 |
 |
On Wednesday 15 September 2010, Pavel Afonine wrote: > - if you refined your structure with H, then you should deposit it with > H, as your refinement software outputs it As I see it, "refining your structure in the presence of riding hydrogens" is not the same thing as "refining hydrogen positions in your structure". Let's exclude those rare cases of the latter from discussion. Tim Gruene wrote: > since the H-atom are (usually) in a riding position and used > e.g. for anti-bumping restraints, they should be considered as (software > dependent, as George pointed out) restraints rather than the actual model in > terms of coordinates. I agree. The use of a riding hydrogen model is better viewed as a refinement restraint than as a refinement of actual hydrogen positions. Ethan