Search Results for "ab"

ALAMODE is designed for analyzing lattice anharmonicity and lattice thermal conductivity of solids. By using an external DFT package such as VASP and Quantum ESPRESSO, you can extract harmonic and anharmonic force constants straightforwardly with ALAMODE. Using the anharmonic force constants, you can also calculate lattice thermal conductivity from first principles. For more information about ALAMODE, please visit the following webpages: Documentation :...

almost - all atom molecular simulation toolkit - is a fast and flexible molecular modeling environment that provides powerful and efficient algorithms for molecular simulation, homology modeling, de novo design and ab-initio calculations.

DIANNA (Diffraction Analysis of Nanopowders) is a free software developed to simulate atomic models of structures from an ensemble of nanoparticles and to calculate their whole X-ray powder diffraction patterns and the radial distribution function. The main objects of investigation are the particles whose coherent scattering domains do not exceed several nm. DIANNA is based on the ab initio method using the Debye scattering equation. This method makes it possible to obtain information on the atomic structure, shape and size of nanoparticles. It can be applied also to non-periodic materials or coherently ordered structures. How to use: 1. Unzip the archive. 2. Run the "Dianna_Startup.exe" file. 3. Use "Help" through the menu. ...

Updated 2022-06-11 added option to allow use of atoms other than C-alpha Updated 2021-11-29 to enable compilation on stricter compilers. Ab Initio protein structure prediction methods generate numerous structural candidates, which are referred to as decoys. Calibur is an efficient tool for finding the decoy with the most number of neighbors within a threshold distance. If you prefer to use GitHub, go to https://github.com/kalngyk/calibur

News: active RMG development has moved to github https://github.com/RMGDFT News: V4.1.0 released on 09/29/2020 News: V4.0.0 released on 09/01/2020 with major updates. News: V3.0.0 released on 06/09/2018 with major updates. News: V2.2.2 released on 10/14/2017 with minor bug fixes. News: V2.2 with performance enhancements, bug fixes and new features released on 06/26/2017. Sources are available with binaries to follow soon. News: V2.1 with many improvements released on...

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.

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.

Project for develop force fields with using ab-initio calculations

PSI is an open-source program for computing molecular properties using high-accuracy, ab initio, quantum mechanical models.

A linguistic tool to aid in the study of Linguistics/Phonology, specifically distinctive features of possible language sounds. Comprised of both a Visual C++ .NET version as well as a Java based web applet version. The C++ version has all but been ab

DEXA is dedicated to providing post-experiment signal processing of DiffXAS signals. By combining ab initio theory with measured spectra, structural strain parameters may be extracted from the differential signals at an intrinsic, atomic scale.

Soft for ab initio and MD simulating of water system. Contains program for ICE: construct ice, specific monte-carlo simulation, proton rearrangement calculations; for PDB-water: calculate rotation energy profile, for Effective Fragment simulations.