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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]

Simpatico is a very flexible package for Monte Carlo (MC), molecular dynamics (MD) and hybrid MD/MC simulations of classical mechanical models of polymeric and molecular liquids. It has thus far been used for simulating coarse-grained bead-spring models of polymer liquids. It provides ... [More] single-processor programs for MC and MD simulations and a program for parallel (spatial decomposition) MD simulations. [Less]