OpenScience / Software / Chemistry



TeraPy

Posted on April 6, 2014 by Dan Gezelter

TeraPy is a graphical user interface for terahertz time-domain spectroscopy and other sequential measurements processes. Find TeraPy at: http://pythonhosted.org/terapy/

Share
Posted in Condensed Matter, Spectroscopy | Leave a comment

OpenMD

Posted on April 4, 2014 by Dan Gezelter

OpenMD is an open source molecular dynamics engine which is capable of efficiently simulating liquids, proteins, nanoparticles, interfaces, and other complex systems using atom types with orientational degrees of freedom (e.g. sticky atoms, point dipoles, and coarse-grained assemblies). Proteins, zeolites, … Continue reading →

Share
Posted in Molecular Dynamics | Leave a comment

relax

Posted on February 21, 2013 by Dan Gezelter

relax is a program designed for the study study of molecular dynamics of organic molecules, proteins, RNA, DNA, sugars, and other biomolecules through the analysis of experimental NMR data. It supports exponential curve fitting for the calculation of the R1 … Continue reading →

Share
Posted in NMR | Leave a comment

mMass – Open Source Mass Spectrometry Tool

Posted on November 24, 2012 by Dan Gezelter

mMass is designed to be feature rich, yet still easy to use. Stay focused on your data interpretation, not on the software. *Supports multiple formats (mZML, mzXML, mzData, MGF, ASCII and copy-Past from clipboard) *Various data processing tools avalaible (Proteomics, … Continue reading →

Share
Posted in Analytical | Leave a comment

OpenChrom

Posted on November 24, 2012 by Dan Gezelter

OpenChrom is an open source software for chromatography and mass spectrometry based on the Eclipse Rich Client Platform (RCP). Its focus is to handle mass spectrometry systems (e.g. GC/MS, LC/MS, Py-GC/MS, HPLC-MS) data files natively. OpenChrom is able to import … Continue reading →

Share
Posted in Analytical | Leave a comment

Molekel

Posted on May 19, 2012 by Dan Gezelter

Molekel is an open-source multi-platform molecular visualization program. Find Molekel at: http://molekel.cscs.ch/wiki/pmwiki.php

Share
Posted in Molecule Viewers and Editors | Leave a comment

cuteNMR

Posted on May 19, 2012 by Dan Gezelter

NMR processing software using the Qt framework. Currently only 1D. Find cuteNMR at: http://cutenmr.sourceforge.net/

Share
Posted in NMR | Leave a comment

rNMR

Posted on May 19, 2012 by Dan Gezelter

rNMR is an open source software package for visualizing and interpreting one and two dimensional NMR data. In contrast to most existing 2D NMR software, rNMR is specifically designed for high-throughput assignment and quantification of small molecules. As a result, … Continue reading →

Share
Posted in NMR | Leave a comment

Ascalaph

Posted on July 29, 2010 by Dan Gezelter

Package of molecular graphics and dynamics with an interface to quantum chemistry. GPL Find Ascalaph at: http://www.biomolecular-modeling.com/Ascalaph/index.html

Share
Posted in Molecular Dynamics, Theoretical and Computational | Leave a comment

xeo

Posted on March 5, 2009 by Dan Gezelter

xeo is a free (GPL) open project management for nanostructures using Java Find xeo at: http://sourceforge.net/projects/xeo

Share
Posted in Chemical Information | Leave a comment