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.com01191219079@nate.com



 
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