[phenixbb] About ncs and phenix.ready_set
Pavel Afonine
pafonine at lbl.gov
Wed Oct 14 22:37:36 PDT 2015
Hi Huanwan,
> 2. I noticed the phenix.ready_set can add hydrogens to waters. How are
> the hydrogens added to the O atoms? by the H-bonding direction? How
> accurate is it if the density is not observable?
positions of added H are optimized to have idealized h-o-h geometry and
least clashes with surrounding atoms. It's purely geometric, no density
involved.
Pavel
More information about the phenixbb
mailing list