ATLAS (Automatically Tuned Linear Algebra Software) provides highly optimized Linear Algebra kernels for arbitrary cache-based architectures. ATLAS provides ANSI C and Fortran77 interfaces for the entire BLAS API, and a small portion of the LAPACK AP
APBS is a software package for the numerical solution of the Poisson-Boltzmann equation, a popular continuum model for describing electrostatic interactions between molecular solutes over a wide range of length scales. <http://www.poissonboltzmann.org/>. Please register at http://goo.gl/LGVU5j before downloading!
Cross-platform, scientific graphics plotting library
PLplot is a cross-platform, scientific graphics plotting library that supports math symbols and human languages (via UTF-8 user input strings); plot capabilities for multiple non-interactive plot file formats and in multiple interactive environments; and bindings for multiple computer languages.
Simple tools for working with gravitational waves
GWtool: simple tools for working with gravitational waves
XDrawChem is an application for chemistry drawing and analysis.
XDrawChem is an application for drawing and analyzing chemical structures and reactions. Please visit the website for full details. Download source and binary releases here, and clone the source from GitHub at the external link above.
gputils is a collection of tools for Microchip PIC microcontrollers. Its goal is to be fully compatible with Microchip's tools, MPASM, MPLINK, and MPLIB.
A fully developed set of DNA sequence assembly (Gap4 and Gap5), editing and analysis tools (Spin) for Unix, Linux, MacOSX and MS Windows.
Open-Source Multiphysics FEA (FEM) Package
CalculiX Binaries for MS Windows, made with CYGWIN and ARPACK libraries. CalculiX is most popular FEA open-source package (like Code-Aster and Elmer-FEM). it is comparable in features with most known commercial packages like ANSYS, NASTRAN, Abaqus, etc. Good for structural, mechanical, thermal and fluid applications (trusses, plates, frames, shells, solid bodies). It has powerful nonlinear capabilities (including tension/compression only material like concrete) and most types of analysis (modal, thermal, buckling, coupled, etc) . See home page at http://www.dhondt.de New versions can be obtauned here: http://calculixforwin.blogspot.com/2015/05/calculix-launcher.html
Cantera is a suite of object-oriented software tools for problems involving chemical kinetics, thermodynamics, and/or transport processes. It can be used from MATLAB, Python, C++, or Fortran.
SWAN is a third-generation wave model, developed at Delft University of Technology, that computes random, short-crested wind-generated waves in coastal regions and inland waters.
AUTO is a publicly available software for continuation and bifurcation problems in ordinary differential equations originally written in 1980 and widely used in the dynamical systems community.
The purpose of this project was to prepare gfortran for integration into gcc. Since this integration was completed in the summer of 2003, this project is now finished. You can find information about gfortran on http://gcc.gnu.org/wiki/GFortran/
Airfoil optimization with Xfoil
Airfoil optimization using the highly-regarded Xfoil engine for aerodynamic calculations. Starting with a seed airfoil, Xoptfoil uses particle swarm, genetic algorithm and direct search methodologies to perturb the geometry and maximize performance. The user selects a number of operating points over which to optimize, desired constraints, and the optimizer does the rest.
This will be a place to release tools that have not yet been added to SciPy (or will not be added for whatever reason). Currently an interface to ImageMagick is here.
Towhee is a Monte Carlo molecular simulation code originally designed for the prediction of fluid phase equilibria using atom-based force fields and the Gibbs ensemble with particular attention paid to algorithms addressing molecule conformation sampling.
Software for molecular simulations and trajectory analysis
We are proud to introduce version 3 of CAMPARI. This is a big step from version 2 primarily due to the comprehensive OpenMP (threads parallelism) support and due to significant improvements in both usability and performance. We have also again added a number of new algorithms from the recent literature, and CAMPARI of course continues to support the ABSINTH force field paradigm and implicit solvation model. CAMPARI is a joint package for performing and analyzing molecular simulations, in particular of polymers of biological relevance. It focuses on a wide availability of algorithms for (advanced) sampling and is capable of combining Monte Carlo and molecular dynamics sampling in seamless fashion. CAMPARI offers the user a very high level of control over all implemented features. For more information and features, please refer to the project's homepage at http://campari.sourceforge.net. Version 2 is no longer actively maintained but the final version continues to be available.
Graphic molecular dynamic package.
Molecular Graphics, Molecular Dynamics, Optimization, Quantum chemistry. Molecular model building. Explicit and implicit water models. http://www.biomolecular-modeling.com/Products.html
MMTL, the Multilayer Multiconductor Transmission Line 2-D and 2.5-D electromagnetic modeling tool suite, generates transmission parameters and SPICE models from descriptions of electronics interconnect dimensions and materials properties.
A package of programs for performing extended Hueckel calculations on molecules and solids and visualizing the results. Visualization functionality for some quantum packages (ADF and LMTO) is also provided.
This site hosts the source code for C++ version of the Broker for SBW, NOM module, advanced simulation suite, analysis applications and model editors.
The Open-source Pseudopotential Interface / Unification Module (OPIUM) allows to generate pseudopotentials in an interactive way, perform ghost checks, Kleinman-Bylander transformation, and output in many different pseudopotential file formats.
PUPIL (Program for User Package Interface and Linking), is a software environment that allows developers to link quickly and efficiently together multiple pieces of software in a fully automated multi-scale simulation. More specifically, it supports QM/MM MD simulations where the user might choose among any of the different MD engines and QM engines, which are connected to PUPIL as external programs through a tiny specific interface. One of the main advantages here is that the user can use most of the functionalities that may have those external programs interfaced without the necessity to be reimplemented again on independent interfaces. In fact, this simulation interface concentrates all the common code involved in the coupling terms of the QM/MM approach.
ProtoFit is software for modeling the acid/base behavior of surfaces. The software is used for parameterizing surface protonation models and for visualization of potentiometric titration data.
This library is a Fortran 95 gnuplot interface for some Unix like OS'es. This provides some routines that enables direct access of a child gnuplot session from a Fortran 95 program. You will need a copy of fortranposix to make this work.
SIGPROC - a collection of signal processing programs developed for pulsar data reduction has been developed and maintained since 1999. The package is used to search for and visualize the presence of pulsed signals in noisy radio astronomy data.