Search Results for "chemical"

CFDTool - "CFD Simulation Made Easy" CFDTool is a fluid dynamics toolbox for modeling and simulation of flows with coupled heat transfer. Based on FEATool Multiphysics (https://www.featool.com), CFDTool is specifically designed to make advanced fluid mechanics and heat transfer simulations both easy and enjoyable. - Completely stand-alone and cross-platform self-contained toolbox - Optionally use as MATLAB Add-On toolbox - Fully integrated and easy to use MATLAB GUI - Modeling and...

'isotope' is a small command-line utility to calculate the isotope pattern for a given chemical formula. It allows to run calculations interactively, in batch mode, via the command line, or (using a webserver) via a web interface.

MesoRD is a stochastic and deterministic simulator of coupled chemical reactions and diffusions in space.

...The engine is hidden entirely behind C++ classes, so that no OpenCL knowledge is required from application programmers. ASL can be utilized to model various coupled physical and chemical phenomena and employed in a multitude of fields: computational fluid dynamics, virtual sensing, industrial process data validation and reconciliation, image-guided surgery, computer-aided engineering, high-performance scientific computing, etc..

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, please cite it as follows: Gunter Hermann, Vincent Pohl, Jean Christophe Tremblay, Beate Paulus, Hans-Christian Hege, and Axel Schild, "ORBKIT: A Modular Python Toolbox for Cross-Platform Postprocessing of Quantum Chemical Wavefunction Data", J. Comput. Chem. 2016, DOI: 10.1002/jcc.24358. ...

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.

This program allows to perform a structural cluster analysis of atomic trajectories obtained, e.g., from molecular dynamics simulations. At variance with other approaches, it is possible to analyse also processes in solution, e.g., chemical reactions in liquid water, since the distance metric is based on a Permutation Invariant Vector (PIV) that is symmetric under exchange of identical atoms or molecules, including on the same footing both solute and solvent degrees of freedom. The approach is general and the definition of PIV only requires to specify the range of interatomic distances that is relevant for the process under study. ...

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.

PLASMAKIN is a package to handle physical and chemical data used in plasma physics modeling and to compute gas-phase and gas-surface kinetics data: particle production and loss rates, photon emission spectra and energy exchange rates.

The Electron Pair Localization Function (EPLF) helps to understand chemical bonding in molecular systems. This code uses a modified formulation which allows the exact calculation of the EPLF for usual wave functions (HF,KS,CAS,...)

A high-performance simulation package for sampling the chemical and reaction-diffusion master equations. Primarily intended for running stochastic simulations of microbial cells.

Formol - a simple command-line molar weight calculator that understand the chemical notations.

MOPlot - visualization program for fast Molecular Orbitals Plotting (and other stuff - please, read the full description) from the outputs of the Gaussian 09-94, Molcas, Gamess/US, Firefly quantum chemical calculation packages.

A reactor solver which uses stochastic particle methods to model particle population balances. This code is developed by the CoMo group in the chemical engineering department at the university of Cambridge (como.cheng.cam.ac.uk).

This program simulates the performance of the supersonic continuous wave chemical laser by solving 2D-system of Navier-Stokes equations in slender-jet approximation that includes multi-component diffusion, non-equilibrium chemical reactions and radiation

CHIMP aims to provide a complete suite of tools for the investigation and modeling of chemical systems. It currently is able to parse chemical reaction mechanisms and run kinetic Monte Carlo simulations on the reacting system.

dmcut2 is a scientific program designed to simulate chemical reactions at surfaces using Metropolis and Monte-Carlo methods. Short ranged interactions between adsorbates may be taken into account. Emphasis was put on code readability and usability.