[modeller_usage] Report of final energy

["서주현"<seojoohyun AT nate.com>]

Dear Modellers

We would like to determine the final  structure by the minimal energy. So we refer the energy by various  method.

We got the energy of structure 
1) from the log  file
2) from the script of "automodel.energy()"
3) from the model  file. We could see the energy at the header of structure file  "*.B9999000*.pdb"
4) from the last line in the optimization trace file  "*.D9999000*""  

But 1), 2), 3) and 4) were slightly  different each other. They were different by 0.3~0.5, sometimes by  2.

Which one is the right one? Or is our method wrong to calculate the  energy?

Any help will be much appreciated.

Thank  you

Joo-Hyun Seo,

Molecular Biotechnology & Biomaterials Lab.,

School of Chemical Engineering,

Seoul National University