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Apr 27, 2021 - Python
molssi
Here are 28 public repositories matching this topic...
Tactic MMIC for force field parameter assignment with gmx
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Jun 7, 2021 - Python
Tactic MMIC for molecular docking using AutoDock Vina
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Jan 6, 2022 - Python
A cookiecutter template for a plugin for SEAMM Flowcharts
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Jan 17, 2023 - Python
An open-source Python library for Zenodo REST API
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Feb 25, 2023 - Python
A step for working with the molecular/crystal system in SEAMM
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Aug 9, 2023 - Python
A SEAMM plug-in for setting the periodic (unit) cell.
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Aug 9, 2023 - Python
A SEAMM plug-in for building supercells of periodic systems.
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Nov 5, 2023 - Python
A SEAMM plug-in for creating structures from a SMILES string.
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Nov 10, 2023 - Python
A SEAMM plug-in for data tables in a flowchart.
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Nov 10, 2023 - Python
A plug-in for control parameters, e.g. command line arguments, for SEAMM
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Nov 15, 2023 - Python
A step in the workflow for custom Python code
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Dec 12, 2023 - Python
The JobServer for the SEAMM environment.
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Mar 12, 2024 - Python
MolSSI Container Hub for Computational Molecular Science
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May 1, 2024 - Python
Read and write forcefields, assigns them to molecules, and create energy expressions.
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Jun 28, 2024 - Python
A SEAMM plug-in for setting up a forcefield or EAM potentials for subsequent simulations.
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Jun 30, 2024 - Python
Custom widgets to support the MolSSI Framework
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Jul 21, 2024 - Python
A SEAMM plug-in for building periodic boxes of fluid using Packmol
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Jul 25, 2024 - Python
The core of the SEAMM environment and graphical interface.
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Jul 28, 2024 - Python
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