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Gabedit is a Graphical User Interface for FireFly (PC-Gamess), Gamess-US, Gaussian, Molcas, Molpro, MPQC, NWChem, OpenMopac, Orca, PSI4 and Q-Chem computational chemistry packages.
Data evaluation tool for the magnetism reflectometer at the spallation neutron source (BL-4A@SNS).
Reads raw nexus files (HDF5) of histogrammed or event mode data to create reflectivity curves and 2D Q-maps.
Simultaneously fit SAS data with polydisperse core-shell-shell spheres
Keywords:
-simultaneously fit several SAXS and SANS data sets with polydisperse (Schultz-Zimm or Gaussian distribution f(R)) spherical core-shell-shell nanoparticles
-analytical expressions are used for from factor F(Q) and its integral over f(R), no numerical integration required
-absolute units
-Mathematica is required via console (MathKernel)
-Mathematica's local and global optimizers (simulated annealing, differential evolution, Nelder-Mead, ...) can be used
-range for fit parameters and further constraints between fit parameters are possible
-Monodisperse(!) ...