A SEAMM plug-in for building supercells of periodic systems.
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Nov 5, 2023 - Python
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molssi
Here are 30 public repositories matching this topic...
A SEAMM plug-in for setting the periodic (unit) cell.
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Aug 9, 2023 - Python
A step in the workflow for custom Python code
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Dec 12, 2023 - Python
Web pages for SEAMM
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May 22, 2024 - Makefile
Read and write forcefields, assigns them to molecules, and create energy expressions.
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Jun 28, 2024 - Python
A SEAMM plug-in to read and write common formats in computational chemistry
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Nov 13, 2024 - Python
Tactic MMIC for force field parameter assignment with gmx
python
interoperability
force-field
gromacs
molecular-mechanics
parameterization
gmx
mmic
mmschema
molssi
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Jun 7, 2021 - Python
A step for working with the molecular/crystal system in SEAMM
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Aug 9, 2023 - Python
A plug-in for control parameters, e.g. command line arguments, for SEAMM
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Nov 15, 2023 - Python
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Apr 27, 2021 - Python
A SEAMM plug-in for building crystals from prototypes.
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Aug 9, 2023 - TeX
A SEAMM plug-in for data tables in a flowchart.
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Nov 10, 2023 - Python
The JobServer for the SEAMM environment.
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Mar 12, 2024 - Python
A SEAMM plug-in for creating structures from a SMILES string.
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Oct 31, 2024 - Python
A SEAMM plug-in for setting up a forcefield or EAM potentials for subsequent simulations.
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Oct 25, 2024 - Python
A SEAMM plug-in for building periodic boxes of fluid using Packmol
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Jul 25, 2024 - Python
Utility classes and functions that support other MolSSI tools
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Aug 22, 2024 - Python
A SEAMM plug-in to setup, run and analyze semiempirical calculations with MOPAC.
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Oct 15, 2024 - Python
A SEAMM plug-in which provides loops in flowcharts.
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Nov 14, 2024 - Python
A plug-in for DFTB+ in a SEAMM flowchart
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Oct 20, 2024 - Python
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