Reply To: Derivative of the Energy function?

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January 15, 2010 at 4:29 pm #4315
Anonymous

    The energy function terms mostly reside in src/core/scoring/methods. The derivatives are calculated on an individual basis.

    The EnergyMethod base class has the function to request an individual EnergyMethod’s derivative against a DOF. (eval_dof_derivative, line 151 of src/core/scoring/methods/EnergyMethod.hh). It’s not really meant to be called from a high-level perspective but it will work.

    If you want the derivative of the entire score function against a dof, then the ScoreFunction object has a similar function (also eval_dof_derivative, ScoreFunction.hh::634).

    If you can’t get that function to work feel free to ask for more help. Your willingness to be pointed me to a class makes me assume you want to familiarize yourself with the code?