Gwyddion is a modular SPM (Scanning Probe Microsope) data visualization and analysis tool. It can be used for all most frequently used data processing operations including: leveling, false color plotting, shading, filtering, denoising, data editing, integral transforms, grain analysis, profile extraction, fractal analysis, and many more. The program is primarily focused on SPM data analysis (e.g. data obtained from AFM, STM, NSOM, and similar microscopes). However, it can also be used for analyzing SEM (scaning electron microscopy) data or any other 2D data.
The FOX (Free Objects for Crystallography) program is made for determining crystal structure ab initio from diffraction data (mostly powder diffraction). It is built on an object-oriented crystallographic computing library called ObjCryst++. FOX features a graphical interface, including a 3D OpenGL display of the crystal structure. It provides a versatile description of the crystal structures (such as atoms, molecules, and polyhedra). Special positions and overlapping atoms are automatically handled without any a priori knowledge.
APBS is a software package for the numerical solution of the Poisson-Boltzmann equation (PBE), one of the most popular continuum models for describing electrostatic interactions between molecular solutes in salty, aqueous media. Continuum electrostatics plays an important role in several areas of biomolecular simulation, including simulation of diffusional processes to determine ligand-protein and protein-protein binding kinetics, implicit solvent molecular dynamics of biomolecules, solvation and binding energy calculations to determine ligand-protein and protein-protein equilibrium binding constants and aid in rational drug design, and biomolecular titration studies.
PDB2PQR is a Python software package that automates many of the common tasks of preparing structures for continuum electrostatics calculations, providing a platform-independent utility for converting protein files in PDB format to PQR format. These tasks include adding a limited number of missing heavy atoms to biomolecular structures, determining side-chain pKas, placing missing hydrogens, optimizing the protein for favorable hydrogen bonding, assigning charge and radius parameters from a variety of force fields.
AGM Build is a molecular builder and conformational editor. It can be used for interactive model preparation for molecular dynamics simulations, including association of atom types and partial charges. It features geometry editing, lattice building, building of chain molecules (e.g. proteins), chains with predetermined conformations, and charges and atom types according to selected Force Field.
Fimex is a the File Interpolation, Manipulation, and EXtraction library for gridded geospatial data. It converts between different, extensible data formats (currently netcdf, NcML, grib1/2, metgm, wdb, and felt). It enables you to change the projection and interpolation of scalar and vector grids. It makes it possible to subset the gridded data and to extract only parts of the files. For simple usage, Fimex also comes with the command line program fimex.
telepathic-critterdrug is a fork of Critterding, an artificial-life simulation, with five drugs added and a substrate for two kinds of telepathy. The critters are exposed to a secondary retina they can all read and write, using sensors and motors for high intensity or only the power of the minds for lower intensity, though drug use will modulate it. They can blink this and their main retina as a minor grace. The two blue tablets work on inhibitory neurons, and the red ones, excitatory. There is also a purple potentiator.
San Le's Free Computational Electromagnetics (SLFCEM) is a package of scientific software for use in computational electromagnetics. Command-line driven calculation engines are separate from the GUI components and can be used independently. It includes two of the basic finite elements types, 4 node quad and 3 node triangle. Each element type has a unique GUI specific to the element. Modal analysis for solving the waveguide problem is done using edge based elements. There is also code for generating edge connectivity. The algorithm used is a combination of Lanczos for tridiagonalization of the system, as well as QR to calculate the resulting eigenvalues. In addition to skyline storage and LU decomposition, calculations are also made using the Conjugate Gradient Method.