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1

WavePacket (C++/Python)

Time-dependent simulation of open and closed quantum systems

Note: This package has been superseded by a Python-only package. See https://github.com/ulflor/wavepacket for the follow-up project. WavePacket is a program package for numerical simulation of quantum-mechanical wavepacket dynamics of distinguishable particles. It can be used to solve single or coupled time-independent or time-dependent (linear) Schrödinger and Liouville-von Neumann-equations.

Downloads: 0 This Week

Last Update: 2026-02-25
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2

bruread

bruread is a program to read and display NMR data in the Bruker XWIN-NMR format. The program has a command-line interface and a graphic display based on gnuplot. - Note that this is only an NMR spectrum *viewer*, not a full-fledged data evaluation suite

Downloads: 0 This Week

Last Update: 2021-10-30
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3

chethermo

Software for Introductory Chemical Engineering Thermodynamics

...If you want the latest version of a particular file, then use the 'Code' link and look in the 'trunk' folder for the main development and 'branches' for any side projects. Please note that the 'Files' releases are periodic, and that the 'Code' files may contain development files or code that is different from the 'Files' content.

Downloads: 4 This Week

Last Update: 2021-05-04
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4

orbkit (Moved to Github)

A Modular Python Toolbox for Cross-Platform Post-Processing of Quantum

PLEASE NOTE ORBKIT HAS BEEN MOVED TO https://github.com/orbkit/orbkit orbkit is a parallel Python program package for post-processing wave function data extracted from output files of MOLPRO (Molden File Format), TURBOMOLE (AOMix file format), GAMESS-US, PROAIMS/AIMPAC (wfn/wfx file format), and Gaussian (Output File and Formatted Checkpoint File) output files.

Downloads: 1 This Week

Last Update: 2017-09-04
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5

binana

BINANA (BINding ANAlyzer) is a python-implemented algorithm for analyz

...PDBQT files can be generated from the more common PDB file format using the free converter provided with AutoDockTools. As output, BINANA describes ligand binding. NOTE: The latest version of BINANA is now hosted at http://git.durrantlab.com/jdurrant/binana . Versions on SourceForge are not up to date.

Downloads: 0 This Week

Last Update: 2020-02-01
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6

nwbas2ecce

nwbas2ecce converts nwchem basis set files to the ECCE format

...The process isn't completely automatic, but I also believe that it shouldn't be to avoid stuff-ups -- however, the amount of manual editing is kept to a minimum. Note that these script are run in the terminal. The screenshot is of the basis set tool in ECCE, not this piece of software.

Downloads: 0 This Week

Last Update: 2016-07-23
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