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Autogenerated Tag Syntax Documentation:
InterfaceScoreCalculator calculates a myriad of ligand specific scores and appends them to the output file. After scoring the complex the ligand is moved 1000 Å away from the protein. The model is then scored again. An interface score is calculated for each score term by subtracting separated energy from complex energy.
<InterfaceScoreCalculator name="(&string;)" chains="(&string;)" scorefxn="(&string;)" native="(&string;)" native_ensemble_best="(false &bool;)" normalize="(&string;)" compute_grid_scores="(false &bool;)" score_in_membrane="(false &bool;)" grid_set="(default &string;)" />
The major terms calculated by this mover are the interface terms. The overall interface value is the
interface_delta_X term, where
X is replaced by the chain of the ligand being used, as specified by the
chains option. Other score terms calculated are the component-wise scores in the
if_X_scoreterm terms, where
X is the chain letter, and the
scoreterm is each active scoreterm in the associated scorefunction. Additionally, the
ligand_is_touching_X is a crude metric of if the ligand is in contact with the protein.
If the "native" is specified, either in tag or with the
-in:file:native option, the following additional terms are calculated:
RMSD calculations use an "automorphic" rmsd, which accounts for internal symmetries and equivalent atoms in the ligand (e.g. 180 degree phenyl ring flips).
For the ligand_centroid_travel and ligand_rms_no_super terms, it is assumed that the native has already been aligned with the input protein -- the ligand coordinates are used as-is, and no protein/protein alignment is done prior to the travel and rmsd calculation.
native_ensemble_best option is enabled, it is assumed the working pose has only a single residue on the relevant chain, and the "native" pose has one or more residues on the corresponding chain. The travel and rmsd values will be calculated separately for each of the residues in the corresponding chain, and the lowest value will be reported. This can be useful if there are multiple native states which can all be considered "correct".