Category Archives: Chemistry

OpenMD

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

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relax

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

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mMass – Open Source Mass Spectrometry Tool

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

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OpenChrom

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

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Molekel

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

Posted in Molecule Viewers and Editors | Leave a comment

cuteNMR

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

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rNMR

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

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Ascalaph

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

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

xeo

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

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Quantum-Espresso

Quantum ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials (both norm-conserving and ultrasoft). Find Quantum-Espresso at: http://www.quantum-espresso.org

Posted in Ab Initio Quantum Chemistry | Leave a comment