GetDP is a general finite element solver using mixed elements to discretize de Rham-type complexes in one, two, and three dimensions. The main feature of GetDP is the closeness between the input data defining discrete problems (written by the user in ASCII data files) and the symbolic mathematical expressions of these problems.
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.
The TIGL Geometry Library can be used for easy processing of geometric data stored inside CPACS data sets. TIGL offers query functions for the geometry structure. These functions can be used, for example, to detect how many segments are attached to a certain segment, which indices these segments have, or how many wings and fuselages the current airplane configuration contains. This functionality is necessary because TIGL targets not only the modeling of simple wings or fuselages but also the description of quite complicated structures with branches or flaps. The library uses the OpenCASCADE software to represent the airplane geometry by B-spline surfaces in order to compute surface points and also to export the geometry in the IGES/VTK format. The library provides external interfaces for C, C++, Python, Java, and FORTRAN.
PLplot is a library of C functions that are useful for making scientific plots from programs written in a wide variety of languages. It can be used to create standard x-y plots, semi-log plots, log-log plots, contour plots, 3D plots, shade (gray-scale and color) plots, mesh plots, bar charts, and pie charts. Multiple graphs may be placed on a single page with multiple lines in each graph. Different line styles, widths, and colors are supported. A virtually infinite number of distinct area fill patterns may be used. A variety of output devices and file formats are supported.
Electron Gamma Shower (EGS) is a general purpose package for the Monte Carlo simulation of the coupled transport of electrons and photons in an arbitrary geometry for particles with energies from a few keV up to several TeV. Simulations can be performed in arbitrarily complex physical geometries, and a wide range of physical processes are modeled.
PCP (Pattern Classification Program) is a machine learning program for supervised classification of patterns. It runs in interactive and batch modes, and implements the following machine learning algorithms and methods: k-means clustering, Fisher's linear discriminant, dimension reduction using Singular Value Decomposition, Principal Component Analysis, feature subset selection, Bayes error estimation, parametric classifiers (linear and quadratic), pseudo-inverse linear discriminant, k-Nearest Neighbor method, neural networks, Support Vector Machine algorithm (SVM), model selection for SVM, cross-validation, and bagging (committee) classification.