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<ComputeLigandRDF name="(string)" ligand_chain="(string)" mode="(string)"> <(string)/> </ComputeLigandRDF>
ComputeLigandRDF computes Radial Distribution Functions using pairs of protein-protein or protein-ligand atoms. The conceptual and theoretical basis of Rosettas RDF implementation is described in the ADRIANA.Code Documentation . A 100 bin RDF with a bin spacing of 0.1 Å is calculated.
all RDFs are inserted into the job as a string,string pair. The key is the name of the computed RDF, the value is a space separated list of floats
The outer tag requires the following options:
The ComptueLigandRDF mover requires that one or more RDFs be specified as RDF subtags. Descriptions of the currently existing RDFs are below:
RDFEtableFunction computes 3 RDFs using the Analytic Etables used to compute fa_atr, fa_rep and fa_solv energy functions.
RDFEtableFunction requires that a score function be specified using the scorefxn option in its subtag.
RDFElecFunction computes 1 RDF based on the fa_elec electrostatic energy function.
RDFElecFunction requires that a score function be specified using the scorefxn option in its subtag.
RDFHbondFunction computes 1 RDF based on the hydrogen bonding energy function.
RDFBinaryHbondFunction computes 1 RDF in which an atom pair has a score of 1 if one atom is a donor and the other is an acceptor, and a 0 otherwise, regardless of whether these atoms are engaged in a hydrogen bonding interaction.