서주현 wrote: > 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.
1), 2) and 3) should all give the same energy value, providing that you're looking at the right place in the log file. 4) is not necessarily the final energy, depending on your optimization schedule.
Ben Webb, Modeller Caretaker