Search Results for "ab"
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Showing 8 open source projects for "ab"
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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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RMGDFT
Real Space Multigrid based electronic structure code.
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... -
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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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potfit
potfit force-matching code
The potfit code uses the force-matching method to generate effective potentials from ab-initio reference data. -
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5
psicode
An open-source quantum chemistry program package
PSI is an open-source program for computing molecular properties using high-accuracy, ab initio, quantum mechanical models. -
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Fast Alignment Search Tool for di-base reads (color-space; AB SOLiD). A complementary program for the popular Illumina read mappers mrFAST and mrsFAST.
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The ab initio Spinor Project is a scientifc code project based on density functional theory (DFT) within the ab initio pseudopotential frame work. The code implements the fundamental Kohn-Sham functions in form of two-component spinors, hence allowing to
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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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