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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.