23 Mar
2011
23 Mar
'11
6:46 p.m.
I have rmsd of 0.003 Å for bonds and 0.67 for angles, with R/Rfree of 0.148/0.176. The "right" value of the bonds rmsd is a matter of debate (vigorous at times), but 0.003A to me indicates a bit of over-restraining. You may want to take a closer look at how shallow the Rfree dependence on restraint weights is (this info should be easy to extract from log-files). Maybe you don't need to go all the way to 0.003 to get most of the Rfree drop.
yes, we should probably make the weight optimization procedure to account for this... It's been a while since reviwed that code last time. Pavel.