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
