Search Results for "using"

...atomes is a toolbox developed to analyze, to visualize and to create/edit three-dimensional atomistic models. atomes also provides an advanced input preparation system for further calculations using well known molecular dynamics codes: - Classical MD : DL-POLY and LAMMPS - ab-initio MD : CPMD and CP2K - QM-MM MD : CPMD and CP2K atomes is developed by Dr. Sébastien Le Roux, research engineer for the CNRS Dr. Sébastien Le Roux works at the Institut de Physique et Chimie des Matériaux de Strasbourg.

RINGS "Rigorous Investigation of Networks Generated using Simulations" is a scientific code developed in Fortran90/MPI to analyze the results of molecular dynamics simulations. Its main feature is the analysis of the connectivity using ring statistics.

...The code is written to take advantage of multilevel parallelisms of the FEAST eigenvalue solver to target systems containing many distributed-memory compute nodes. The real space mesh is generated using the software tetgen.

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.

...NB: Please note that now (as of Nov 2016) the distribution is being updated so that to improve reliability, OS-universality, and the quality of documentation. If you have any troubles installing/compiling/using the software, please contact me. I would be glad to help.

...Please find the latest version written in Python at http://reactionmechanismgenerator.github.io To see the website o the old Java version of RMG, visit http://rmg.sourceforge.net RMG (Java version) is an automatic chemical reaction mechanism generator that constructs kinetic models composed of elementary chemical reaction steps using a general understanding of how molecules react (currently limited to C, H, O, and S atoms).

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.

FGH is program that solves vibrational Schroedinger equation using the Fourier grid hamiltonian method. The program requires potential energy surface and G-matrix defined at the uniform grid of points.

GVIB is a user friendly package for vibrational analysis. Given a molecular geometry, it will calculate vibrational frequencies and intensities using anharmonic internuclear potential.

pyPulsar is a program for simulation and fitting of solid-state NMR spectra. It provides scripting facilities using Python. (This project was not developed for a long time: It will be soon moved in a new project currently developed)

...It consists of two parts: SyMM a backend which determines the point group of a molecule and glSyMM which allows one to display the symmetry opperations on a molecule using OpenGL.

Ever had to use xyz coordinate files during your academic career? Remember the work it took to do some trivial operations on these files? This is all over now. Using the xyz-ops program you can do accurate translations, rotations, ... on your files