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  • 1
    QMCF2

    QMCF2

    Quantum Mechanical Charge Field - Molecular Dynamics

    ...Interfaces are available for xTB, DFTB+, Gaussian, Turbomole, CRYSTAL, and ASE-based workflows. External programs must be installed separately. Installation: open the Code tab and download or clone the complete repository. On Linux, open a terminal in `qmcf2_installer` and run: `python3 qmcf2_installer.py3` Review the detected compilers, libraries, paths, and warnings, then start the build. The manual is located at `qmcf2_html/qmcf2_doc/manual/qmcf2_manual.pdf`. QMCF2 is research software under active development. ...
    Downloads: 3 This Week
    Last Update:
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  • 2
    pyisocalc

    pyisocalc

    Isotopic pattern calculator in python 3.x

    An isotopic pattern calculator written in Python 3. Given a chemical formula, it calculates the full isotopic distribution and simulates a mass spectrum. Dependencies: Python 3.6+, numpy, matplotlib, tkinter. The old python 2.x code has been updated and given a GUI. It's also a lot faster now.
    Downloads: 0 This Week
    Last Update:
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  • 3
    Python program for fitting rate constants to primarily kinetic data as 1st or 2nd order kinetics or autocatalysis. It also allows specific noise cancelling, data smoothing by fourrier transform, box averaging and flowing mean. For Python 2.6 or earlier.
    Downloads: 0 This Week
    Last Update:
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