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Project Modules

This project has declared the following modules:

Name Description
Algorithms The Algorithms module includes support for local optimization, molecular dynamics and global optimization via simulated annealing.
Crystal The Crystal module includes support for the minimum image convention, symmetry operators, all 230 space groups and transformations between Cartesian and fractional coordinates.
Numerics The Numerics module includes support for FFTs, limited memory BFGS optimization, b-Splines, Erf/Erfc and tensor recursions.
OpenMM Java Wrappers Java wrappers for the OpenMM API.
Parallel Java Continuation (and minor modifications) to Parallel Java
Potential The Potential module computes the potential energy of a molecular system via a classical force field.
User Interfaces The User Interface modules implements two user interfaces for Force Field X including 1) a graphical user interface (GUI) with a script development environment and 2) a command line interface (CLI) that executes scripts and simple commands.
Utilities The Utilities module includes support for byte-swapping, keywords and Hybrid36.
X-Ray Refinement The X-ray Refinement module includes support for reading/writing of MTZ files, writing of CNS/CCP4 map files, anisotropic scaling of the model to the data, a bulk solvent correction of models using a continuous function, SigmaA computation, a likelihood target function, Crystallography statistics (R, Rfree, etc), and exact structure factoratomic X-ray and neutron derivatives.
ffx-all This is a shaded jar with all FFX dependencies.