Dear David,
Thank you for the information. I only get the PDB from my colleague, which has 0 occupancy values. The MODELLER can work with it.
I have not compared the occupancy of 0 and 1. It would be idea if Ben or developers can answer this.
So far, I only used "automodel" in the MODELLER.
Best Cheng
------------------ Original ------------------ From: "David Gae" <ddgae@ucdavis.edu>; Date: Sat, May 15, 2021 11:12 PM To: "ZHANG Cheng"<272699575@qq.com>; Cc: "modeller_usage"<modeller_usage@salilab.org>; Subject: Re: [modeller_usage] Is occupancy value in the PDB considered for MODELLER?
Dear ZHANG Cheng,
Have you read these sections? https://salilab.org/modeller/manual/node322.html
I believe the Model uses the Biso to write a restraint energy values. Thats what I always see from my built models. https://salilab.org/modeller/manual/node259.html#CMD:Selection.energy
It looks like R factor is considered from CIF file too.
Are you talking about partial occupancy or full occupancy with Xray structural file? occupancy and B-factors are related. Full occupancy the great the B-factor. is this the question you are asking here?
Also, have you tried to run occupancy of 0 on the PDB template versus occupancy of 1 on the PDB template and see if you get the same model?
This seem like an interesting question to look up.
Sincerely,David
On May 15, 2021, at 1:25 AM, ZHANG Cheng <272699575@qq.com> wrote:
Dear MODELLER,
The occupancy value is the 57th-60th columns in the PDB file. Is this considered by MODELLER? For example, will a value of "0.00" or "1.00" have different effect (e.g. weights) for the modelling?
I ask this because the Rosetta will ignore the lines with occupancy values of 0. I wonder if MODELLER does the same.
Thank you!
Yours sincerely Cheng _______________________________________________ modeller_usage mailing list modeller_usage@salilab.org https://salilab.org/mailman/listinfo/modeller_usage