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Longbow is a tool for automating simulations on a remote HPC machine. Longbow is designed to mimic the normal way an application is run locally but allows simulations to be sent to powerful machines.
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Jan 13, 2020 - Python
[early prototype testing] An interactive point-and-click text interpreter with logic in python and UI in your browser.
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Oct 12, 2020 - Python
A Snakemake workflow for analyzing AMBER molecular dynamics simulations.
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Mar 21, 2021 - Python
This code adds custom-made amino acids to the GROMACS forcefield directory.
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Feb 3, 2022 - Python
A command line application to launch molecular dynamics simulations with OpenMM
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Apr 7, 2022 - Python
Python-based softwares for QM and MD data extraction.
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Jun 14, 2022 - Python
A Package for Parametrization of Molecular Mechanics Force Fields
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Nov 13, 2022 - Python
This repo contains a python script to obtain solvent sites according to https://watclust.wordpress.com/methodology/ using as input molecular dynamics in AMBER format (https://ambermd.org/).
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Mar 5, 2023 - Python
xBFreE is a powerful and versatile tool for computing the Binding Free Energies using a variety of methods across popular Molecular Dynamics programs
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Nov 14, 2023 - Python
A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies
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Apr 1, 2024 - Python
A project (and object) for storing, manipulating, and converting molecular mechanics data.
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Jun 24, 2024 - Python
The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io
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Jun 24, 2024 - Python
Molecular Dynamics - Simulation Analysis and Preparation Suite
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Jun 28, 2024 - Python
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