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. |
| Force Field X Shaded Jar | This is a shaded jar with all FFX dependencies. |