Search Results for "linux operating systems"
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Showing 35 open source projects for "linux operating systems"
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Avogadro
An intuitive molecular editor and visualization tool
Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science and related areas. It offers a flexible rendering framework and a powerful plugin architecture. -
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OSRA is a utility designed to convert graphical representations of chemical structures and reactions, as they appear in journal articles, patent documents, textbooks, trade magazines etc., into SMILES or SD file format- a computer recognizable molecular structure You can find links to the binary executables here: https://sourceforge.net/p/osra/wiki/Download/
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WavePacket (C++/Python)
Time-dependent simulation of open and closed quantum systems
Note: This package has been superseded by a Python-only package. See https://github.com/ulflor/wavepacket for the follow-up project. WavePacket is a program package for numerical simulation of quantum-mechanical wavepacket dynamics of distinguishable particles. It can be used to solve single or coupled time-independent or time-dependent (linear) Schrödinger and Liouville-von Neumann-equations. Optionally accounting for the interaction with external electric fields within the semiclassical... -
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MESMER is designed to analyze and simulate reactions in the gas phase that take place on a potential energy surface that is characterized by having one or more potential wells, and which are typically described by rate coefficients that depend on pressure (or concentration) as well as temperature. MESMER allows you to simulate systems over a wide range of pressures and temperatures, extract rate coefficients, analyze experimental data, fit model parameters and represent rate coefficients in...
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QMCF2
Quantum Mechanical Charge Field - Molecular Dynamics
...Interfaces are available for xTB, DFTB+, Gaussian, Turbomole, CRYSTAL, and ASE-based workflows. External programs must be installed separately. Installation: open the Code tab and download or clone the complete repository. On Linux, open a terminal in `qmcf2_installer` and run: `python3 qmcf2_installer.py3` Review the detected compilers, libraries, paths, and warnings, then start the build. The manual is located at `qmcf2_html/qmcf2_doc/manual/qmcf2_manual.pdf`. QMCF2 is research software under active development. Validate calculations on small reference systems before production use. ... -
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JDFTx
Joint Density Functional Theory
JDFTx is a plane-wave density functional theory code designed for electronic structure theory development. One prominent unique capability is the treatment of solvated electronic systems using joint density functional theory. Please see http://jdftx.org for download and compile instructions, tutorials, documentation and citation information. -
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CoolingPower
Print Steam Tables; Plot diagrams and cycles from equations of state
...Fluid state properties and Steam Tables can be printed to the screen or to file. Compiling and execution utilizes the GNU Scientific Library derivative functions and the Boost.signals2 and Boost.bind libraries. Unix-based operating systems also require the Boost program options library. The repository is structured as described in https://nvie.com/posts/a-successful-git-branching-model/ . -
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MesoRD is a stochastic and deterministic simulator of coupled chemical reactions and diffusions in space.
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A library for reading Mass Spectometry files. Reuse mzXML converter code but compile with gcc and Qt instead of MSVC. Some features have been added, e.g. UV scan reading
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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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CueMol
CueMol - Molecular Visualization Framework
CueMol - Molecular Visualization Framework based on OpenGL, Mozilla XULRunner, and javascript -
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FullFun
A software package for fullerenes and their functionalized derivatives
...The package consists of four programs: CSIOpt, XSI, XSIOpt and bkcage. They are implemented using the C and C++ languages and distributed under an open source licence. The code can be compiled and executed on Linux, Mac OS X and Windows (via DOS) operating systems. The bkcage program for general purposes of generation, identification and nomenclature of fullerene structures. It can print out all all kinds of topological information. The CSIOpt program predicts the most stable isomers of charged fullerenes and endohedral metallofullerenes. ... -
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pyxaid
PYthon eXtension for Ab Initio Dynamics
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WavePacket
Dynamics of quantum systems, controlled by external fields
WavePacket is a toolkit for numerical simulation of distinguishable particles. It can solve single or coupled time-independent or time-dependent (linear) Schrödinger and Liouville-von Neumann-equations, as well as classical or quantum-classical Liouville equations. External electric fields can be added within the semiclassical dipole approximation, thus WavePacket can be used to simulate modern experiments involving ultrashort light pulses in photo-induced physics or chemistry, including... -
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Periodic Table of Elements
Periodic Table of Elements a quick reference tool
Periodic Table of Elements is a quick reference tool that allows you a quick glance to get general information about an element. The program is for educational purposes. -
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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.
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gMol
gMol molecular graphics
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. -
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This is a general open source Quantum Mechanics/Molecular Mechanics project with academic origin. Its intention is to produce free software tools to study molecular systems through QM/MM, in open collaboration.
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Animp is an OpenGL program to display movies of particles in motion where the movies are produced by adding calls to animp library routines to simulation code written in either C++ or Fortran. Animp can also display molecules read from PDB files.
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ASCEND is a modelling environment and solver for large or small systems of non-linear equations, for use in engineering, thermodynamics, chemistry, physics, mathematics and biology. Solvers for both steady and dynamic (NLA & DAE) problems, are provid
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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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NanoHive is a modular simulator used for modelling the physical world at a nanometer scale. The intended purpose of the simulator is to act as a tool for the study and development of nanotech entities. The project will also focus on the simulation of complex biological applications such as Targeted Drug Delivery by simulating nanowires, magnetic nanoparticles and others. Updates will follow from January 2017.
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QMGA is a Qt-based molecular graphics application for visualizing large ensembles of ellipsoids, spherocylinders or spheres. It is conceived for coarse-grained mesoscopic molecular simulation, but can be used for any kind of convex body systems.
