The Crystallographic Fortran Modules Library (CrysFML) is a set of Fortran 95 modules containing procedures of interest in Crystallographic applications. This set of modules has been, and is still being developed, by us in order to facilitate the design and the development of crystallographic
... [More] computing programs. The whole library is written in a subset of Fortran 95 (F-language) for which free compilers are available. The source code is freely available to those academic groups interested in cooperative scientific software development. [Less]
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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