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Showing 15 open source projects for "hydrogen"
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Hydrogen Bond Analysis Tool (HBAT)
HBAT 2 is migrated from PERL to Python.
HBAT(Hydrogen Bond Analysis Tool) is a tool to automate the analysis of hydrogen bonds present in a PDB Structure file. HBAT 2 is migrated from PERL to Python. Latest Documentation: https://hbat.abhishek-tiwari.com/ Web Server Version: http://hbat-web.abhishek-tiwari.com Latest Github Release: http://github.com/abhishektiwari/hbat Citation: Tiwari, A., & Panigrahi, S. -
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Hex
Hydrogen-Electron Collisions
A computer code for simulation of electron-hydrogen scattering. Contains three (more or less) finished sub-programs: (a) “hex-ecs” which solves the Schrödinger equation in the B-spline basis, (b) “hex-dwba” which computes scattering variables for high energies using the distorted wave Born approximation of the first order and finally (c) “hex-db” which is a user interface to a plain SQLite database, where the intermediate results are being stored, and which is used to extract derived quantities like a cross section from it. ... -
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GromacsProSuite
Graphical User Interface for Gromacs
...Built-in monitoring tracks CPU, RAM, and disk usage to ensure stable performance during parallel processing. Beyond simulation execution, it includes advanced trajectory processing and analysis tools such as RMSD, RMSF, SASA, clustering, PCA, hydrogen-bond analysis, Ramachandran plots, and FEL mapping. With integrated visualization and plotting utilities, it offers a unified platform for researchers, educators, and students to perform complete MD workflows efficiently and reproducibly. Our Goal is to bring MD simulations to every biologist's toolkit. -
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The openFuelCell project is a forum to develop open source computational fluid dynamics (CFD) software to model fuel cells. Fuel cells http://en.wikipedia.org/wiki/Fuel_cell are devices that convert hydrogen and oxygen to water and electricity, and are promising renewable energy conversion devices. Computational fluid dynamics tools are used to size and rate fuel cell systems. OpenFoam is an open source CFD toolbox, available for downloading at http://www.openfoam.com/, written in C++ and conforming to the object-oriented paradigm.
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ddtFoam
OpenFOAM solver to simulate the deflagration-to-detonation transition
This solver represents an addition to the open-source CFD package OpenFOAM. The solver is used to simulate the deflagration-to-detonation transition in hydrogen-air mixtures. Prominent features are described below. Additional description is available in the pdf file included. For a more detailed description download Florian Ettner's thesis (in German) from http://www.td.mw.tum.de/tum-td/de/forschung/dissertationen/download/I2013/Ettne13.pdf [8.6 MB] A shorter description (in English) can be found in the following publiction: http://www.hindawi.com/journals/jc/2014/686347/ -
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bnf2xml
simple BNF parser makes xml markup of matches
...bnf2xml is as simple to use as any text binary ie, awk(1) grep(1). bnf2xml does not require C API because it outputs simple xml labeling. README is visible on file dl page. EXAMPLE: $ echo "hi" | bnf2xml patternfile <word><alph>h</alph><alph>i</alph></word> or <gas>hydrogen iodide</gas> patternfile says how to find needle in haystack and what to show, ie: <alph> ::= a | b | c | d ... <word> ::= <alph>+ bnf2xml is a top down recursive parser. Unlike buttom up parsers like gcc(1) or some top downs, bnf2xml is completely unambiguous / resolves ALL conflicts. Slower on ave. for parsing C or than sed(1) for simple searches. ... -
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binana
BINANA (BINding ANAlyzer) is a python-implemented algorithm for analyz
BINANA (BINding ANAlyzer) is a python-implemented algorithm for analyzing ligand binding. The program identifies key binding characteristics like hydrogen bonds, salt bridges, and pi interactions. As input, BINANA accepts receptor and ligand files in the PDBQT format. PDBQT files can be generated from the more common PDB file format using the free converter provided with AutoDockTools. As output, BINANA describes ligand binding. NOTE: The latest version of BINANA is now hosted at http://git.durrantlab.com/jdurrant/binana . ... -
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QUDeX-MS
Hydrogen/deuterium exchange estimation for isotopic fine structure MS
Hydrogen-deuterium exchange coupled to mass spectrometry permits analysis of structural dynamics, stability, and molecular interactions of proteins. Resolving isotopic fine structure during mass spectrometry has been recently demonstrated to allow direct detection and quantification of deuterium incorporation distinct from peaks corresponding to non-deuterium incorporated natural abundance heavy isotopomers. -
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Galactus
A neutral hydrogen galaxy modeling and fitting tool
Galactus is a new astronomical modeling package. The aim is to model and fit datacubes from radio synthesis telescopes. Galactus is the only HI tool which can predict the HI (self-)absorption. -
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A collection of applets used to demonstrate physics and math principles. The applets include: a ray diagram drawing applet, a collision of disks applet, an electromagnetic field mapper and a 3d hydrogen orbital simulation.
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RHydrogen is a lightweight open-source c++ program which solves the Dirac equation for Hydrogen-like atoms. This implementation is based on the ROOT program library.
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Tautomer generator is a program that generates a set of molecules (tautomers) from a molecular core and number of hydrogen atoms.
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PCP-net is a browser-based application to calculate preheating temperature, heat input and carbon equivalent, which can be used to avoid hydrogen cracking (cold cracking) in unalloyed and low-alloyed ferritic steels.
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