Re: [modeller_usage] Why there is a DOPE score decreases when I optimize the selected atoms of automodel?

On 7/13/16 6:02 AM, Mahesh Velusamy wrote: > I have tried generate a models for single point mutation along with > optimization and refinement on the selected region of atoms but I am > getting bad DOPE score(lesser negative value -11k) for optimized models > compared to unoptimized automodels DOPE score(-36K).

DOPE is an energy, so it depends on how many atoms you have selected. Thus, you can't compare scores from all-atom optimizations vs. a partial selection - you can only rank models generated by the same method.

Ben Webb, Modeller Caretaker