The Q Public License (QPL) is a non-copyleft license, created by the company Trolltech for its free software edition of the Qt toolkit and framework. It was used until Qt 3.0, until version 4.0 was released under the Free Software Foundation's (FSF) GNU General Public License (GPL) version 2.
Computational physics is the study and implementation of numerical analysis to solve problems in physics. Historically, computational physics was the first application of modern computers in science, and is now a subset of computational science. It is sometimes regarded as a subdiscipline of theoretical physics, but others consider it an intermediate branch between theoretical and experimental physics — an area of study which supplements both theory and experiment.
GROMACS is a molecular dynamics package mainly designed for simulations of proteins, lipids, and nucleic acids. It was originally developed in the Biophysical Chemistry department of University of Groningen, and is now maintained by contributors in universities and research centers worldwide. GROMACS is one of the fastest and most popular software packages available, and can run on central processing units (CPUs) and graphics processing units (GPUs). It is free, open-source software released under the GNU Lesser General Public License (LGPL).
In computer software, a general-purpose programming language (GPL) is a programming language for building software in a wide variety of application domains. Conversely, a domain-specific programming language (DSL) is used within a specific area. For example, Python is a GPL, while SQL is a DSL for querying relational databases.
Algorithmic topology, or computational topology, is a subfield of topology with an overlap with areas of computer science, in particular, computational geometry and computational complexity theory.
Open Source Physics, or OSP, is a project sponsored by the National Science Foundation and Davidson College, whose mission is to spread the use of open source code libraries that take care of a lot of the heavy lifting for physics: drawing and plotting, differential equation solvers, exporting to animated GIFs and movies, etc., tools, and compiled simulations for physics and other numerical simulations. The OSP collection provides curriculum resources that engage students in physics, computation, and computer modeling. The core library is in the Java programming language and licensed with GNU General Public License licenses. The site now serves over 10,000 visitors per month. The Open Source Physics Project is an extension of the Physlet Project.
EAS3 is a software toolkit for reading and writing structured binary data with geometry information and for postprocessing of these data. It is meant to exchange floating-point data according to IEEE standard between different computers, to modify them or to convert them into other file formats. It can be used for all kinds of structured data sets. It is mainly used in the field of direct numerical simulations.
OpenFOAM is a C++ toolbox for the development of customized numerical solvers, and pre-/post-processing utilities for the solution of continuum mechanics problems, most prominently including computational fluid dynamics (CFD).
code_saturne is a general-purpose computational fluid dynamics free computer software package. Developed since 1997 at Électricité de France R&D, code_saturne is distributed under the GNU GPL licence. It is based on a co-located finite-volume approach that accepts meshes with any type of cell and any type of grid structure.
Molecular Dynamics of Mixtures (MDynaMix) is a computer software package for general purpose molecular dynamics to simulate mixtures of molecules, interacting by AMBER- and CHARMM-like force fields in periodic boundary conditions. Algorithms are included for NVE, NVT, NPT, anisotropic NPT ensembles, and Ewald summation to treat electrostatic interactions. The code was written in a mix of Fortran 77 and 90. The package runs on Unix and Unix-like (Linux) workstations, clusters of workstations, and on Windows in sequential mode.
CP2K is a freely available (GPL) quantum chemistry and solid state physics program package, written in Fortran 2008, to perform atomistic simulations of solid state, liquid, molecular, periodic, material, crystal, and biological systems. It provides a general framework for different methods: density functional theory (DFT) using a mixed Gaussian and plane waves approach (GPW) via LDA, GGA, MP2, or RPA levels of theory, classical pair and many-body potentials, semi-empirical and tight-binding Hamiltonians, as well as Quantum Mechanics/Molecular Mechanics (QM/MM) hybrid schemes relying on the Gaussian Expansion of the Electrostatic Potential (GEEP). The Gaussian and Augmented Plane Waves method (GAPW) as an extension of the GPW method allows for all-electron calculations. CP2K can do simulations of molecular dynamics, metadynamics, Monte Carlo, Ehrenfest dynamics, vibrational analysis, core level spectroscopy, energy minimization, and transition state optimization using NEB or dimer method.
In computer software, Orac is a classical molecular dynamics program, to simulate complex molecular systems at the atomistic level. In 1989-1990, the code was written originally by Massimo Marchi during his stay at International Business Machines (IBM), Kingston (USA). In 1995, the code was developed further at the Centre européen de calcul atomique et moléculaire (CECAM). It is written in the programming language Fortran. In 1997, it was released under a GNU General Public License (GPL). The latest release of Orac may be run in parallel using the standard Message Passing Interface (MPI) libraries, allowing replica exchange simulations, multiple walkers metadynamics simulations and multiple steered molecular dynamics nonequilibrium trajectories.
OProject@Home was a volunteer computing project running on the Berkeley Open Infrastructure for Network Computing (BOINC) and was based on a dedicated library OLib. The project was directed by Lukasz Swierczewski, an IT student at the College of Computer Science and Business Administration in Łomża, Computer Science and Automation Institute. As of 2016 it seems to have been abandoned.
FLACS is a commercial Computational Fluid Dynamics (CFD) software used extensively for explosion modeling and atmospheric dispersion modeling within the field of industrial safety and risk assessment. Main application areas of FLACS are in petrochemical, process manufacturing, food processing, wood processing, metallurgical, and nuclear safety industries.
Advanced Simulation Library (ASL) is a free and open-source hardware-accelerated multiphysics simulation platform. It enables users to write customized numerical solvers in C++ and deploy them on a variety of massively parallel architectures, ranging from inexpensive FPGAs, DSPs and GPUs up to heterogeneous clusters and supercomputers. Its internal computational engine is written in OpenCL and utilizes matrix-free solution techniques. ASL implements variety of modern numerical methods, i.a. level-set method, lattice Boltzmann, immersed boundary. The mesh-free, immersed boundary approach allows users to move from CAD directly to simulation, reducing pre-processing efforts and number of potential errors. ASL can be used to model various coupled physical and chemical phenomena, especially in the field of computational fluid dynamics. It is distributed under the free GNU Affero General Public License with an optional commercial license.
Validated numerics, or rigorous computation, verified computation, reliable computation, numerical verification is numerics including mathematically strict error evaluation, and it is one field of numerical analysis. For computation, interval arithmetic is used, and all results are represented by intervals. Validated numerics were used by Warwick Tucker in order to solve the 14th of Smale's problems, and today it is recognized as a powerful tool for the study of dynamical systems.
Qbox is an open-source software package for atomic-scale simulations of molecules, liquids and solids. It implements first principles molecular dynamics, a simulation method in which inter-atomic forces are derived from quantum mechanics. Qbox is released under a GNU General Public License (GPL) with documentation provided at http://qboxcode.org. It is available as a FreeBSD port.
/ 24 June 2016