Uses of Package
ffx.algorithms.optimize
Package
Description
The Algorithms CLI package defines options for PicoCLI command line scripts.
The Optimize package contains local and global optimization algorithms using pure Java and OpenMM
code paths.
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ClassDescriptionOptimize protein side-chain conformations and nucleic acid backbone conformations using rotamers.Rotamer Optimization Methods.
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ClassDescriptionThis class is for a configuration optimization of two small systems.Minimize the potential energy of a system to an RMS gradient per atom convergence criteria.Enumerates available molecular minimization engines; presently limited to the FFX reference engine and the OpenMM engine.Rotamer Optimization Methods.Allows get2BodyDistance to find the shortest distance between any two rotamers or two residues.
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ClassDescriptionOptimize protein side-chain conformations and nucleic acid backbone conformations using rotamers.Allows get2BodyDistance to find the shortest distance between any two rotamers or two residues.