Search Results for "command-line kill linux" - Page 2
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Showing 89 open source projects for "command-line kill linux"
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orthos
Simulation of EPR spectra of nitroxide biradicals
The program Orthos is developed to performed simulation (including nonlinear least-squares fitting) of EPR spectra of nitroxide biradicals. The program capabilities include simulation of rigid-limit and slow-motional spectra, of both isotropic and aligned samples. The spectra of multiple paramagnetic species, both bi- and monoradicals can be modeled. NB: Please note that now (as of Nov 2016) the distribution is being updated so that to improve reliability, OS-universality, and the quality... -
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Quantum Wells, Wires and Dots
A set of tools for simulating semiconductor nanostructures.
This software accompanies the textbook "Quantum Wells, Wires and Dots" (4th Edition), Paul Harrison and Alex Valavanis, Wiley, Chichester (2015). It is adapted (by the same authors) from code that was originally supplied on a CD with the first edition of the book [1] and is now made available under the GPL3 license. In brief, we encourage everyone to use the software in your studies and research, to study and modify the source-code and to share it widely. However, you are not permitted to... -
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pyxaid
PYthon eXtension for Ab Initio Dynamics
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LOOS
Analyze molecular simulation data
LOOS is a light-weight object oriented software library for creating new tools for analyzing molecular simulation data, written in C++. The main design goal is to allow casual programmers to easily implement new analysis methods. THIS PAGE IS NO LONGER UPDATED. Please see https://github.com/GrossfieldLab/loos for all recent developments -
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orbkit (Moved to Github)
A Modular Python Toolbox for Cross-Platform Post-Processing of Quantum
PLEASE NOTE ORBKIT HAS BEEN MOVED TO https://github.com/orbkit/orbkit orbkit is a parallel Python program package for post-processing wave function data extracted from output files of MOLPRO (Molden File Format), TURBOMOLE (AOMix file format), GAMESS-US, PROAIMS/AIMPAC (wfn/wfx file format), and Gaussian (Output File and Formatted Checkpoint File) output files. Futhermore, an interface to cclib, a parser for quantum chemical logfiles, is provided. If you use orbkit in your work,... -
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This software searches the potential energy surface of small to medium size atomic systems for global minima using quantum ab initio techniques. It performs bond rotations and molecule translations and rotations on a Linux cluster with MPI.
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rarFit
Maximum Likelihood fitting programme using ROOT and RooFit
A maximum likelihood fitting package based on ROOT/RooFit for HEP. The fitting is driven by a text file and includes the following main options: 1) fitting, plotting and extraction of PDFs; 2) fitting of maximum likelihood models; 3) creation of projection and sPlot plots; 4) scanning about maximum likelihood minima; 5) combination of maximum likelihood curves with systematic errors for extraction of significance and combined errors; 6) toy studies; 7) means and pulls on fitted... -
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A toolkit in C++ and python to process both experimental and simulation data of colloidal particles. Includes among others * a multiscale particle tracking algorithm [1] whose C++ implementation is optimised for 3D confocal data. Python implementation is more versatile (2D and 3D data). * a Leica file reader, * Steindhard bond orientational order calculation * a VTK file writer 1. Leocmach, M. & Tanaka, H. A novel particle tracking method with individual particle size measurement...
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Libraries for integration of atmospheric trajectories. Includes a basic trajectory integrator, contour advection codes and semi-Lagrangian tracer simulations.
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msci
Mad Science
A bunch of miscillaneous scientific simulation projects not important enough to have their own project. Includes Gaspard-Rice chaotic scattering simulation, sea ice emissivity modelling, IDL library and any others I create or find kicking around. -
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ANT.1D
Quantum transport for tight-binding and ab initio Hamiltonians
ANT.1D is a stand-alone quantum transport code for essentially one-dimensional setups described by tight-binding or ab initio Kohn-Sham Hamiltonians obtained from other codes working with atomic basis sets (Gaussian, Crystal,SIESTA). Interfaces with Crystal and Gaussian codes are available. Electrodes are described either by nanowires of finite thickness or Bethe lattice electrodes. -
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gMol
gMol molecular graphics
We've moved to https://github.com/tjod/gMol/wiki gMol is an interactive visualization system used to display and manipulate 3-dimensional models of scientific data, such as molecular structures and surfaces. It contains both OpenGL and web browser widgets that enable flexible user interfaces. -
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SFrame is a C++ framework built around the ROOT libraries for analysing particle physics data. It gives a very high performance for processing data, by allowing the user to run his/her code on a distributed farm of machines.
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Magnetic Drug Targeting (MDT) simulation and visualization in traversal and longtitudinal mode.
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Discrete Dipole Aproximation Project
Plugin orientated Discrete Dipole Approximation (DDA) Solver
Discrete Dipole Approximation Project, is a software package designed to solve the Discrete Dipole Problem by the Discrete Dipole Approximation (DDA) method. This software is desgined to be plugin operated allowing for easy implimincation of new solver methods to improve the efficienty of the code. The plugin support also allow the program to write its output in multiple formats and structures defined by plugins. -
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This is a set of spectral models for use in the astronomical X-ray spectral modeling program XSPEC. The models calculate X-ray emission line Doppler profiles from the winds of OB stars.
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MPQC
Massively Parallel Quantum Chemistry program
The Massively Parallel Quantum Chemistry program, MPQC, computes properties of atoms and molecules from first principles using the time independent Schrödinger equation. -
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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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trafo
trafo is a console-based "E-I" transformer calculator
trafo is a console-based "E-I" transformer calculator. It allows you to easily calculate all the necessary information to build an "E-I" transformer by only providing a few input parameters. This programs is for all of those who don't want to spend more time calculating transformers manually amd would like some automation. -
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OFR Analysis Tool
For the analysis of output data from the OFR method
The OFR method is a type of steered molecular dynamics method for determining potentials of mean force (PMF) (Phys. Rev. E, 2011, 83: 021114) and local diffusion coefficients, D(z) (Phys. Rev. E, 2012, 86: 036707). OFR-AT is a fast and convenient program for analyzing large output data files from the OFR method, and returns the information necessary to quickly and easily calculate the PMF and D(z) in a spreadsheet. The software is described in detail in the following article: J. Comp.... -
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A C++ class to enable prediction of the reflectance spectrum of two overprinted inks (i.e., solids), using the inverted Viggiano trapping equation.
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A high-performance simulation package for sampling the chemical and reaction-diffusion master equations. Primarily intended for running stochastic simulations of microbial cells.
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The aim of our project is to develop a simulation system to calculate the measurement uncertainty corresponding to the 'Guide To The Expression Of Uncertainty In Measurement' (GUM).
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Godunov finite volume code based on OpenFoam. The code is based on rhoCentralFoam from version 1.7.1
