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Force Field X

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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]

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