Search Results for "molecular dynamics software" - Page 3
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Showing 76 open source projects for "molecular dynamics software"
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WebChemViewer
A simple program for sharing molecular structures with associated data
Sharing lists of molecular structures with associated chemical properties is a common task in computer-aided drug design and medicinal chemistry. WebChem Viewer is a simple, free, open-source program that generates HTML-formatted output that can be viewed in any modern web browser, on any operating system (including mobile), without requiring the installation of additional software. -
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allink
Software for data analysis, image processing, simulations, solver.
...VarData) manipulate a structure of points connected by links. Addraw) openGL engine. ElPoly) analyze mechanical properties of polymer and membrane like structures. Addyn) perform molecular dynamics and Monte Carlo simulations and has a solver for 4th oder PDE. Avvis) perform all the operation of Matematica on different sets of data visualized on a Qt graphical interface. DrImage) image manipulation on the Matematica filters. The program is intended to use as less as possible external libs (optional: openGL, gsl, fftw, cgal, png, tiff, boost, MPI, Qt...). -
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Quantum Chemistry Import Tool is a django application that parses the output file of quantum chemistry software as NWChem, Octopus, Gaussian, etc. The result can be saved in relational database.
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CDPOPgui
GUI Frontend for CDPOP
...Acknowledgements Allen Warren developed the GUI.The citation for this program is: Landguth EL, Cushman SA (2010) CDPOP: A spatially-explicit cost distance population genetics program. Mol. Ecol. Res. 10, 156-161. Updates to the software, including natural selection, can be referenced with Landguth EL, Cushman SA, Johnson NA (2012) Simulating natural selection in landscape genetics. Molecular Ecology Resources, 12, 363-368. -
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A collection of bioinformatics-related software created by members of Cancer Research UK (possibly among others).
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nevesim
NEVESIM is an event-driven neural simulation tool.
...To enable heterogeneous networks and extensibility, NEVESIM is designed to decouple the simulation logic of communicating events (spikes) between the neurons at a network level from the implementation of the internal dynamics of individual neurons. -
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ParaSim
Parallelized calculation of molecular similarities
Diversity assessments and comparisons of large compound databases require calculating similarities of millions of compounds in an affordable time. ParaSim addresses this challenge by parallelizing the calculations according to the number of computing cores available on a single machine. It is optimized for the throughput of very large numbers of query structures against very large numbers of reference structures. As as special feature, ParaSim allows to store and and to access frequently... -
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The Python Unified Membrane Analysis Toolkit is a suite of python tools for analyzing molecular dynamics simulations of membranes.
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nwbas2ecce
nwbas2ecce converts nwchem basis set files to the ECCE format
The basis sets included with ECCE have -- as far as I can tell -- not been updated for many years. In addition, many of the newer basis sets that come with nwchem aren't included, such as the def2- series. nwbas2ecce is a python script that aims to automate as much as possible of the conversion process of a nwchem basis set file into the files necessary for ECCE to included it in the basis set tool. The process isn't completely automatic, but I also believe that it shouldn't be to... -
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Compilation of Physics Calculators
A compliation of Physics derived claculators
A NEW GUI VERSION WILL BE RELEASED SOON! Thank you for visiting the Physics Calculator, provided by PIezoSystems Inc., please visit their company website at https://piezosystems.org. For other downloads, please visit our github page, https://github.com/PiezoSystems. We hope that you find this program useful and easy to use, for troubleshooting, please email us, contact@piezosystems.org. If any bugs were found, please email us at bugs@piezosystems.org. -
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PyBact is an open source software written in Python for Bacterial Identification. The software generates simulated data matrix which accurately represents the probabilistic positive/negative results of the tested biochemical test.
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Software to identify cavities and crevices in proteins. The goal is to be able to take a protein structure, and to differentiate between five different types of environments for each residue: buried, surface, interfacial, cavity, or crevice.
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PyMOL Plugins aims to provide many plugins for the PyMOL software. You can find further informations about PyMOL on this website: http://www.pymol.org/
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Cca-forum unifies the Common Component Architecture tools and tutorial. It includes the CCA specifications, the Ccaffeine framework for HPC, and related tools. These support multilanguage scientific and parallel computing.
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MBDyn_sim_suite is a collection of free pre&post-processing tools and simulation models for the open-source multi-body analysis software MBDyn forming a general purpose simulation environment for structural dynamics with an emphasis on wind turbines.
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easy to use sepctrography software. allow to display spectrography curves, and to overlay severals curves. you can create firste or second derivatives from the curves, or place marks to identify peaks. finals drawings can be saved as png or pdf files.
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This is the first force-matching software published with the ability to do general coarse-graining for molecular systems.
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BrennerMD is a public domain Fortran molecular dynamics program by Donald Brenner and other people. This project is to maintain the original source code and to build a Python interface on top of it.
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Rana, Restriction Analysis Libraries. Rana is written in Python and provides a set of libraries and scripts to work with restriction enzymes and ADN. The aim is to ease the development of molecular biology software for research or education purposes.
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ĄHola!, for "Hordes of Little Atoms," is a project to develop a lean, modular, scalable toolkit for massive simulations of particle (molecular) dynamics. It is written in C and Python to get the best balance between programmer and run time.
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Software package for stochastic and hybrid simulation of microtubule dynamics and the effects of anti-mitotic drugs and microtubule regulatory proteins.
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PyAero
CFD Toolkit
PyAero is a toolkit developped at andheo for CFD software : post-processing, curve generation, … Currently PyAero focuses on ONERA's code "Cedre". PyAero is powered by Qt, Python, PySide, enthought and pyLot. -
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A laboratory information management system (LIMS) geared towards academic research groups in the life sciences. Written in Python and using the Django framework, you run this software on your own server.
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PixLab is a peculiar raster-based graphic editor giving one more additional drawing aspect to an artist. Not only traditional elements of painting, such as color and shape, but also artist's brush dynamics is fixed and displayed.
