[modeller_usage] Report of final energy

["서주현"<seojoohyun@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

 

Tel)+82 2 880 7528
Fax)+82 2 874 1206
E-mail) ">seojoohyun@nate.com,  ">01191219079@nate.com

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