H bonds are very poorly calculated (org.jmol.viewer.Frame.calcHbonds()).
See 1qg7.pdb for example.
If I uderstood the code correctly, than all the possible neighbours of O
and N atoms (within some radius in space) are found and checked if they
are not bonded yet. Perhaps angles of potential H-
On Wednesday 16 February 2005 03:15 pm, Peter Murray-Rust wrote:
> [copied to other lists to alert people that we are starting to use
> cml-discuss again and suggest that CML-specific traffic is routed here. We
> shall not crosspost again.]
>
> One of the areas we are still struggling with are defa
[copied to other lists to alert people that we are starting to use
cml-discuss again and suggest that CML-specific traffic is routed here. We
shall not crosspost again.]
One of the areas we are still struggling with are default values and
implicit assumptions. These need to get firmed up in CML
