module NAMD::Input

Defined in:

moltiverse/namd.cr

Class Method Summary

Class Method Detail

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

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def self.enhanced_sampling(output_file : String, lig : Ligand, time : Float64, output_frequency : Int) #

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def self.minimization(output_file : String, lig : Ligand) #

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def self.minimization(output_file : String, lig : Conformer) #

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