Search Results for "open-shell" - Page 4
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Showing 271 open source projects for "open-shell"
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Gecko Hamaker
Calculates Hamaker coefficient,interaction free energy,force,torque.
The Gecko Hamaker open-source software project is a full implementation of the fully retarded Lifshitz formulations for isotropic and anisotropic plane-plane and cylinder-cylinder interactions with intervening interlayer materials, planar systems of up to 99 layers, and graded interfaces for the modeling of grain boundaries or other continuously changing systems, accompanied by a database of material optical properties spectra. -
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kmatrice
kmatrice es un programa de Algebra Lineal
kmatrice es un programa dirigido a los interesados en el Algebra Lineal y las matemáticas en general, sera de gran ayuda en la comprensión y el desarrollo de las operaciones que pueden ser realizadas con los renglones y las columnas de una matriz. -
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potfit
potfit force-matching code
The potfit code uses the force-matching method to generate effective potentials from ab-initio reference data. -
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The Orientation Library is a collection of routines for rotation/orientation manipulation. It ranges from general tools to others for crystal orientations. It is written in C and is well-documented. An interactive program enables to run the routines.
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Advanced Numerical Instruments 2D
Advanced numerical instruments: adaptive meshing, FE methods, solvers
Ani2D provides portable libraries for each step in the numerical solution of systems of PDEs with variable tensorial coefficients: (1) unstructured adaptive mesh generation, (2) metric-based mesh adaptation, (3) finite element discretization and interpolation, (4) algebraic solvers. -
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An optimized C library for numerically solving exterior ballistics problems. It supports standard drag models (Drag Functions G1-G8). The solution method is the common "3 degree of freedom" analysis found in many commercial programs.
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Gamma Grapher Nano
Gamma Spectrometry using DSO 201 Nano hardware
This software to turn a DSO Nano 201 into a Multi-Channel Analyzer for gamma spectrometry. Software is open source. Support and discussion are through the GammaSpectrometry group at http://tech.groups.yahoo.com/group/GammaSpectrometry/ -
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EmulMultiFit
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(!) ... -
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XNDiff
X-ray and Neutron powder pattern simulation analysis
Keywords (XNDiff): -SAXS -SANS -absolute units -core (double)shell crystalline nanoparticles -with a parallelepidal shape -particle assemblies -powder and ensemble average -C/C++ -Unix -OpenMP -HPC Cluster Keywords (BatchMultiFit): -simultaneous fits for several SAXS and SANS curves with simulation data from XNDiff -SANS data can be smeared with dq values from experimental data sets or analytical functions -Mathematica console -local and global optimizers (simulated annealing, differential evolution, Nelder-Mead, ...) can be used -range for fit parameters and further constraints between fit parameters -parallelized (typ. 4-8 threads) TODO (BatchMultiFit): -read and use errorbars from experimental data sets -allow different q-ranges for different data sets in the fits -rewrite and test in Python using e.g. the lmfit module: https://pypi.python.org/pypi/lmfit/ to get rid of Mathematica and to run it on HPC clusters -
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A free, industrial quality library for simulating articulated rigid body dynamics - for example ground vehicles, legged creatures, and moving objects in VR environments. It's fast, flexible & robust. Built-in collision detection.
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Scientific data elaborator
The data elaborator is a new project to manage scientific data
This program can make histograms, table and graphics of datas, study the error propagation during a measure, it is usefull if you have to do study errors propagations. The output are latex files, so it is easy for you just put them into your relations. -
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BGQWilson
Wilson kernel library for Blue Gene/Q
Lattice QCD kernel library optimized for Blue Gene/Q supercomputer. -
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A simple periodic table of elements viewer using elementary and edje.
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Photonics is a photon tracking Monte Carlo package, which calculates photon flux and time distributions in a heterogeneous medium surrounding a light source. The propagation medium and detector and light sources are highly customizable.
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This project is a protocol translator for the VFG-150 USB controlled Versatile Frequency Generator allowing control through a GPIB-style command language over the network. The language currently supports frequency steps, fast sweeps and gaussian pulses.
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Cooldt
Cool-down time calculator for multi-layers pipe
Cooldt calculate the cooling duration of a multi-layers pipe in a cold environment. The duration to reach the “Final fluid temperature” or cool-down time (CDT) is calculated by solving the heat equation in cylindrical coordinates with a flux conservative formulation. -
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Molcrunch
An atomic or molecular electronic properties computational package
...The package is completely modular, allowing control over ordering of most steps within the limitations imposed by the theory. Flow is controled completely by tcsh shell scripts, many of which are provided in the package. Users may devise their own scripts, of course. -
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The parallelized FDTD Schrodinger Solver implements a parallel algorithm for solving the time-independent 3d Schrodinger equation using the finite difference time domain (FDTD) method. See the Hosted Apps > MediaWiki menu item for more information.
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Hy3S uses advanced MPI parallelized hybrid stochastic simulation methods to quickly compute the dynamics of biochemical networks with thousands of species/reactions. Many features included (see Home Page). An easy-to-use GUI (Matlab req) is included.
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The project offers support for NTC thermistor calculations. The Steinhart-Hart equation is a mathematical model for these thermistors. Software to calculate the coefficients based on temp-resistance tables and functions allowing conversion are provided.
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psicode
An open-source quantum chemistry program package
PSI is an open-source program for computing molecular properties using high-accuracy, ab initio, quantum mechanical models. -
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Acquisition software for electron microscopes. Runs on FEI Tecnai and Titan microscopes and is usable in material and life science applications
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NanoHive is a modular simulator used for modelling the physical world at a nanometer scale. The intended purpose of the simulator is to act as a tool for the study and development of nanotech entities. The project will also focus on the simulation of complex biological applications such as Targeted Drug Delivery by simulating nanowires, magnetic nanoparticles and others. Updates will follow from January 2017.
