Uses of Package
ffx.potential
Package
Description
The Algorithms package has support for local and global optimization, molecular dynamics
simulations, and calculation of free energy differences.
The Algorithms CLI package defines options for PicoCLI command line scripts.
The Dynamics package implements molecular and stochastic dynamics using a pure Java code path and
via OpenMM.
The Integrators package implements integrators for molecular dynamics simulations.
The Thermostats package implements thermostats for molecular dynamics simulations.
The MC package implements a variety of Monte Carlo moves for optimization and simulation
algorithms.
The Misc package contains a few miscellaneous algorithms.
The Optimize package contains local and global optimization algorithms using pure Java and OpenMM
code paths.
The Thermodynamics package computes free energy differences using Orthogonal Space Tempering
(OST) sampling via pure Java or OpenMM (via Monte Carlo OST).
The Potential package implements molecular mechanics force fields with shared memory Parallel
Java and via OpenMM.
The Bonded package implements bonded molecular mechanics terms such as bonds, angles, torsions,
etc.
The Potential CLI package defines reusable options for PicoCLI command line scripts.
The Extended package is progress toward support for constant pH molecular dynamics using extended
system variables (i.e.
The Nonbonded package implements nonbonded molecular mechanics terms such as van der Waals and
Particle Mesh Ewald electrostastics.
The Parsers package handles reading/writing files to/from the internal data structure.
The Utils package implements core functionality needed for using the Potential package, such as
opening and closing structure files, basic force field energy evaluations, etc.
The Real Space package implements real space structure refinement.
The Real Space CLI package defines options for PicoCLI command line scripts.
The Parsers package reads and writes CCP4 map files.
The UI package provides views and controllers for manipulating molecular systems.
The Commands package implements a Client/Server interface between Force Field X and simulations.
The X-ray package implements support for X-ray and Neutron refinement.
The X-ray CLI package defines options for PicoCLI command line scripts.
The Parsers package reads CNS files and reads/writes MTZ files.
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ClassDescriptionThe MolecularAssembly class is a collection of Polymers, Hetero Molecules, Ions and Water
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ClassDescriptionThe MolecularAssembly class is a collection of Polymers, Hetero Molecules, Ions and Water
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ClassDescriptionThe MolecularAssembly class is a collection of Polymers, Hetero Molecules, Ions and WaterThe current state of the molecular dynamics simulation.A record class to hold the state of a system.
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ClassDescriptionThe MolecularAssembly class is a collection of Polymers, Hetero Molecules, Ions and WaterThe current state of the molecular dynamics simulation.
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ClassDescriptionCompute the potential energy and derivatives of a molecular system described by a force field.The MolecularAssembly class is a collection of Polymers, Hetero Molecules, Ions and Water
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ClassDescriptionThe MolecularAssembly class is a collection of Polymers, Hetero Molecules, Ions and Water
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ClassDescriptionThe AssemblyState class stores the chemical and coordinate state of a Molecular Assembly.The MolecularAssembly class is a collection of Polymers, Hetero Molecules, Ions and WaterPlatform describes a set of force field implementations that include a pure Java reference implementation (FFX), and two OpenMM implementations (OMM_CUDA and OMM_REF are supported)This class computes the energy and Cartesian coordinate gradient, plus finite difference derivatives of lattice parameters.
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ClassDescriptionThe MolecularAssembly class is a collection of Polymers, Hetero Molecules, Ions and Water
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ClassDescriptionThe MolecularAssembly class is a collection of Polymers, Hetero Molecules, Ions and Water
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ClassDescriptionThe MolecularAssembly class is a collection of Polymers, Hetero Molecules, Ions and Water
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ClassDescriptionThe AssemblyState class stores the chemical and coordinate state of a Molecular Assembly.Compute the potential energy and derivatives for a dual-topology system.Compute the potential energy and derivatives of a molecular system described by a force field.The MolecularAssembly class is a collection of Polymers, Hetero Molecules, Ions and WaterPlatform describes a set of force field implementations that include a pure Java reference implementation (FFX), and two OpenMM implementations (OMM_CUDA and OMM_REF are supported)The current state of the molecular dynamics simulation.A record class to hold the state of a system.An enumeration of recognized file types.An enumeration of recognized organic polymers.
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ClassDescriptionThe MolecularAssembly class is a collection of Polymers, Hetero Molecules, Ions and Water
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ClassDescriptionCompute the potential energy and derivatives of a molecular system described by a force field.The MolecularAssembly class is a collection of Polymers, Hetero Molecules, Ions and Water
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ClassDescriptionCompute the potential energy and derivatives of a molecular system described by a force field.
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ClassDescriptionThe MolecularAssembly class is a collection of Polymers, Hetero Molecules, Ions and WaterThe current state of the molecular dynamics simulation.
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ClassDescriptionThe MolecularAssembly class is a collection of Polymers, Hetero Molecules, Ions and Water
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ClassDescriptionPlatform describes a set of force field implementations that include a pure Java reference implementation (FFX), and two OpenMM implementations (OMM_CUDA and OMM_REF are supported)
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ClassDescriptionCompute the potential energy and derivatives of a molecular system described by a force field.The MolecularAssembly class is a collection of Polymers, Hetero Molecules, Ions and WaterPlatform describes a set of force field implementations that include a pure Java reference implementation (FFX), and two OpenMM implementations (OMM_CUDA and OMM_REF are supported)
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ClassDescriptionThe MolecularAssembly class is a collection of Polymers, Hetero Molecules, Ions and WaterAn enumeration of recognized file types.
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ClassDescriptionCompute the potential energy and derivatives of a molecular system described by a force field.The MolecularAssembly class is a collection of Polymers, Hetero Molecules, Ions and Water
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ClassDescriptionThe MolecularAssembly class is a collection of Polymers, Hetero Molecules, Ions and Water
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ClassDescriptionThe MolecularAssembly class is a collection of Polymers, Hetero Molecules, Ions and Water
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ClassDescriptionThe MolecularAssembly class is a collection of Polymers, Hetero Molecules, Ions and Water
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ClassDescriptionCompute the potential energy and derivatives of a molecular system described by a force field.The MolecularAssembly class is a collection of Polymers, Hetero Molecules, Ions and Water
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ClassDescriptionThe MolecularAssembly class is a collection of Polymers, Hetero Molecules, Ions and Water
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ClassDescriptionThe MolecularAssembly class is a collection of Polymers, Hetero Molecules, Ions and Water
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ClassDescriptionThe MolecularAssembly class is a collection of Polymers, Hetero Molecules, Ions and Water
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ClassDescriptionThe MolecularAssembly class is a collection of Polymers, Hetero Molecules, Ions and Water