Search Results for "ab initio wien2k"
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Showing 18 open source projects for "ab initio wien2k"
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atomes
Analysis, visualization, edition of 3D 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. -
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ALAMODE
Ab initio simulator for thermal transport and lattice anharmonicity
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 :...">
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DeepH-pack
Deep neural networks for density functional theory Hamiltonian
DeepH-pack is the official implementation of the DeepH (Deep Hamiltonian) method described in the paper Deep-learning density functional theory Hamiltonian for efficient ab initio electronic-structure calculation and in the Research Briefing. DeepH-pack supports DFT results made by ABACUS, OpenMX, FHI-aims or SIESTA and will support HONPAS. -
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DIANNA
software for DFA method
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. ... -
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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
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GPRED-GC
a Gene PREDiction model accounting for 5'-3' GC gradient
A new hidden Markov model (HMM)-based ab initio gene prediction tool for finding genes with highly variable GC contents such as the genes with negative GC gradients in grass genomes. -
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PROPAB
PROPensity for Alpha and Beta
PROPAB: Computation of Propensities and Other Properties from Segments of 3D structure of Proteins Authors: Rifat Nawaz UL Islam1, Chittran Roy2, Parth Sarthi Sen Gupta3, Debanjan Mitra2, Sahini Banerjee4 and Amal Kumar Bandyopadhyay2* 1Department of Zoology, The University of Burdwan, West Bengal, 713104, India 2Department of Biotechnology, The University of Burdwan, West Bengal, 713104, India 3Department of Chemistry, IISER, Berhampur, Odisha, 760010, India 4Department of... -
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The extensible PyPES library is based upon the PyPES library of high quality semi-global potential energy surfaces, http://pypes-lib.sourceforge.net Additionally, the extensible PyPES library provides the ability to construct force field expansions in curvilinear internal coordinates using ab initio data obtained from the GAMESS suite of quantum chemical software. These force fields may then be transformed into rectilinear normal mode coordinates for calculating anharmonic vibrational frequencies using the PyVCI program package, http://pyvci.sourceforge.net
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Gecko Hamaker
Calculates Hamaker coefficient,interaction free energy,force,torque.
...The machine-readable optical property database is available for download and as a web service and makes available the full spectral optical properties of over 150 materials from both ab initio calculations and experimental measurements. -
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IPred
Integrate ab initio and evidence based gene predictions
IPred (Integrate gene Predictions) is a program that combines the output of ab initio and evidence based (including comparative based) gene finders to improve on the overall prediction accuracy. IPred is written in Python and can be used from the command line as well as with the help of a GUI (java 7 based). It is available for linux, windows and mac. To install IPred, simply download the package and unpack it with >unzip IPred.zip. -
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The CCP1GUI
An extensible GUI for computational chemistry codes
The CCP1GUI project aims to develop a free, extensible Graphical User Interface to various computational chemistry codes developed by the worldwide academic community, with an emphasis on ab initio Quantum Chemistry codes. -
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Tonto
Tonto - for Quantum Crystallography
...This site is now only for historical interest. ===== Tonto is a free library dedicated to quantum crystallography and quantum chemistry. It can refine crystal structures using ab initio wavefunctions. It can also fit electronic wavefunctions to X-ray diffraction data. === PLEASE READ BELOW === An updated release 3.1 (revision 3800) has been made in the Files part. Various linux executables have also been uploaded so you don't need to compile. For non-standard jobs, or for bug-fixes, get the latest version on branches/tonto-3.2 using subversion, like this: svn checkout svn://svn.code.sf.net/p/tonto-chem/code/branches/tonto-3.2 tonto-3.2 DO NOT check out the head, it is too unstable at the moment. -
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Project for develop force fields with using ab-initio calculations
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DAWGPAWS is a suite of command line programs written in Perl that accelerates annotation of genes and transposable elements in plant genomes by automating the process of running annotation programs and facilitating combined evidence annotation curation.
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This software allows to analyze the contigs generated by ab initio assembly and it produce the scaffold of genome after manual curation
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The aim of this project is to be a GUI front-end and visualization tools for the Vienna Ab-Initio Simulation Package, also know as VASP. VASP is density functional software which calculates a variety properties of solid state systems.
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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.
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FFDev is a suite of utilities for the creation (and deployment) of custom force fields (interaction potentials) for atomistic simulation, derived wholly or in part from ab initio quantum chemistry calculations.
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