Developer Guide
Please see each Force Field X module for developer documentation.
| Name | Description |
|---|---|
| Algorithms | The Algorithms module includes support for local and global optimization, molecular dynamics simulations, and calculation of free energy differences. |
| Crystal | The Crystal module includes support for periodic boundary conditions, the minimum image convention, symmetry operators, all 230 space groups, and transformations between Cartesian and fractional coordinates. |
| OpenMM | This module contains Java analogues to many OpenMM C++ classes. |
| Numerics | The Numerics module includes support for FFTs, limited memory BFGS optimization, b-Splines, special functions, and multipole tensor recursions. |
| Parallel Java | Parallel Java supports both shared memory and message passing parallelization. |
| Potential | The Potential module computes the potential energy of a molecular system via a classical force field such as AMOEBA, Amber, OPLS-AA or CHARMM. |
| Refinement | The Refinement module includes support for refinement of atomic resolution models against X-ray differaction data, neutron diffraction data and/or real space maps such as those from CryoEM. |
| User Interfaces | The User Interface modules implements two user interfaces for Force Field X. The first is a command line interface that executes scripts. The second is a graphical user interface that also executes scripts while providing interactive 3D visualization. |
| Utilities | The Utilities module includes support for byte-swapping, keywords and Hybrid36. |