compchem
Here are 14 public repositories matching this topic...
A module, `coordgaus`, to extract the optimized coordinates from a (gaus) .log output file.
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Sep 17, 2022 - Python
Workflow tools for high-throughput QC calculations
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Feb 8, 2024 - Python
Python and Shell scripts related to the plots on the manuscript- Influence of Van der Waals Interactions on the Solvation Energies of Adsorbates at Pt-Based Electrocatalysts"
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Aug 23, 2022 - Python
A set of tools developed with pyssian (https://github.com/maserasgroup-repo/pyssian) to automate some tasks related with Gaussian files.
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Dec 7, 2021 - Python
A Computational Chemistry News Twitter Bot which runs daily and posts one updated news in Twitter (using tweepy)
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May 28, 2023 - Python
Calculate corrections to thermochemical data from Gaussian output files
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Dec 1, 2020 - Python
Searching for structural similarities across billions of molecules in milliseconds
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Mar 25, 2024 - Python
Real time monitoring and visualization of Amber MD simulations
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Feb 6, 2020 - Python
Python tools for automating routine tasks encountered when running quantum chemistry computations.
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Aug 20, 2024 - Python
Documentation and development website for Avogadro2
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Jul 9, 2024 - Python
Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections
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Jul 10, 2024 - Python
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