module

NAMD::Input

Class methods

colvars(output_file : String, colvars : Array(Colvar), ref_structure : Chem::Structure, use_metadynamics : Bool, fullsamples : Int32, hillweight : Float64, hillwidth : Float64, newhillfrequency : Int32)

Source

enhanced_sampling(output_file : String, lig : Ligand, time : Float64, output_frequency : Int)

Source

minimization(output_file : String, lig : Ligand)

Source

minimization(output_file : String, lig : Conformer)

Source