Search Results for "properties"

We are proud to introduce version 5 of CAMPARI. We have added a number of new features, most notably a Python interface for interpreting user-supplied code (with the help of ForPy), a novel trajectory storage standard (with the help of libpqxx/PostgreSQL), and a module for performing transition path theory. Naturally, CAMPARI continues to provide the reference implementation of the ABSINTH force field paradigm and implicit solvation model. CAMPARI is a joint package for performing and...

DISCUS is a set of programs to simulate the atomic structure of disordered materials and calculate experimental properties such as diffuse scattering or the atomic pair distribution function.

...The simulator delivers a 3D visual interface and provides as an output file all the instantaneous microscopic information related to each boid (positions and velocities over time), allowing in this way subsequent analysis, such as searching for synthetic and higher-level descriptions of collective behaviors, relying for instance on global network and meta-structural properties.

...The program has three main components: 1. The database editor. Currently the database can store data about: -optical materials, -spherical lenses, -projection properties of light sensors and eyes, -special wavelengths of light and -optical systems as lists of basic optical elements. 2. The editor of linear optical systems. Some properties of the optical system are calculated in real time. 3. The virtual optical rail as a ray-tracing simulation of the optical system. The goal is to provide fast and useful diagnostic images, not realistic blur. ...

Nuclei is a software tool for the displaying of nuclear decay schemes and estimated energy spectra, the calculation of angular γ emission anisotropies, and the automated search for appropriate decay cascade properties. It uses the Evaluated Nuclear Structure Data Files (ENSDF). A description of Nuclei's functionality and results obtained using its search method was published in Nuclear Instruments and Methods in Physics Research, Section A: M. Nagl, et al., NIM A 726 (2013), 17-30 [doi:10.1016/j.nima.2013.05.045] ------------------------- © 2012-2013, Matthias Nagl, II. ...

The Blue Obelisk Data Repository lists many important chemoinformatics data such as element and isotope properties, atomic radii, etc. including references to original literature. Developers can use this repository to make their software interoperable.

fropho calculates phonon properties in crystal, which is based on Parlinski-Li-Kawazoe method. Information of forces acting on atoms when an atom is displaced is required as input information. fropho is going to be replaced by phonopy.sourceforge.net.

OpenThermo is a program package for statistical thermodynamics computations beyond rigid rotor - harmonic oscillator approximation

Quantum Monte Carlo algorithms expressed in Python. This code calculates electronic properties of atoms and molecules from first principles.