Re: [modeller_usage] violation of restraints

Marsita M wrote: > i'm a new user and i just would like to know, is there any units for the > violation restraints? ( i calculated the total of the violations, and i > just wondering if there is any units for that? )

Violations are given as their contribution to the objective function score. This in turn is the negative log of the molecular PDF, so strictly speaking it has no units, but it translates roughly to an 'energy' in kcal/mol.

Ben Webb, Modeller Caretaker