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Datagam is a tool for extracting data from output or punch files produced by GAMESS(US) or FireFly (old name PC GAMESS) packages. Mac GUI wrapper also available.
Upstream version of the project goes to the launchpad. Only final versions of the source code and compiled binars will be available from this domain.
Mdxvu is a C code program for Linux, Un*x and Win32/Cygwin. It analyses molecular structures and molecular dynamics (MD) trajectories from the AMBER, GROMACS, TINKER and DISCOVER (TM) programs. Simple graphics are provided by using the X11/XLIB library.
PIMC++ is a code designed to perform fully-correlated simulations of quantum systems in continuous space at finite temperature using Path Integral Monte Carlo.
It is designed in a modular way to facilitate easy addition of new algorithms.
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Chemical Evaluation Framework (CEF) is a molecular structure based software to assist in hazard assessment. Download requires Java 6 update 1. Source code is contained in jar files. Download contains GSH reactivity plugin.
Manuelito is a Java tool for decrypting posttranslational modification (PTM) patterns of proteins based on MALDI mass spectrometry spectra. It was built for analysing the 'histone code' but it can be applied to any other highly modified protein.
MOPAC7 is a semi-empirical quantum-mechanics code written by James J. P. Stewart and co-workers. The purpose of this project is to maintain MOPAC7 as a stand-alone program as well as a library that provides the functionality of MOPAC7 to other programs.
The JChemPaint Applet and Swing Application are Java programs for drawing 2D chemical structures like those found in most chemistry textbooks. It is based on the Chemistry Development Kit (cdk.sf.net). Downloads, tracker, and source code repository can be found on https://jchempaint.github.io
dmcut2 is a scientific program designed to simulate chemical reactions at surfaces using Metropolis and Monte-Carlo methods. Short ranged interactions between adsorbates may be taken into account. Emphasis was put on code readability and usability.
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