15 Oct
2015
15 Oct
'15
5:37 a.m.
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