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Molecular modelling package in early developmental stage

Force Field X (FFX) is a group of open source (GPL v. 3 with Linking Exception), platform independent modules for molecular biophysics. Key methods include: 1) Atomic Multipole Optimized Energetics for Biomolecular Applications (AMOEBA) force fields 2) Particle-mesh Ewald (PME) electrostatics with ... [More] support for space group symmetry 3) Generalized Kirkwood continuum electrostatics 4) Single and Dual-Topology Orthogonal Space Random Walk (OSRW) free energy methods 5) L-BFGS, Simulated Annealing and Dead-End Elimination optimization algorithms 6) Reciprocal space refinement for X-ray and Neutron Diffraction data sets 7) Real space refinement for X-ray Diffraction, Neutron Diffraction and CryoEM data sets 8) Shared memory, cluster parallel and coprocessor based parallelization strategies [Less]

RxDock is a fork of rDock, a fast, versatile and open-source program for docking ligands to proteins and nucleic acids. RxDock started in 2019 with the goal of updating the code for running on modern computer systems (including supercomputers), enabling cross-platform usage, improving the ... [More] command-line and application programming interfaces, and implementing newer and better performing algorithms. [Less]