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Molecular Dynamics
Molecular dynamics allows the atoms and molecules to interact for a fixed period of time, giving a view of the dynamic “evolution” of the system.
- GitHub: https://github.com/topics/molecular-dynamics
- Wikipedia: https://en.wikipedia.org/wiki/Molecular_dynamics
- Related Topics: computational-chemistry, computational-biology, computational-physics,
- Aliases: molecular-dynamics-simulation,
- Last updated: 2025-01-24 00:20:03 UTC
- JSON Representation
https://github.com/matsunagalab/paper_mbar
Input files used in the paper on MBAR by Matsunaga et al.
molecular-dynamics multistate-bennett-acceptance-ratio
Last synced: 19 Jan 2025
https://github.com/matsunagalab/differentiable
test-bed for differentiable parameter optimization of molecular systems
differentiable-programming docking molecular-dynamics
Last synced: 19 Jan 2025
https://github.com/peppone98/mpro_h164n
Project of the Computational Biophysics exam @Unitn. We simulated the SARS-CoV-2 main protease Mpro with the H164N mutation in complex with two CG-376 ligands
biophysics gromacs molecular-dynamics python sars-cov-2
Last synced: 28 Dec 2024
https://github.com/jvsguerra/iv-cec
Análises de dinâmica molecular com a ferramenta KVFinderMD para o IV Congresso de Estudantes do CNPEM
case-study cavity-characterization cavity-detection graph-theory molecular-dynamics
Last synced: 28 Dec 2024
https://github.com/peppone98/quantum_md_h2
The repository contains a C++ code for the quantum molecular dynamics of the hydrogen molecule. The code can be found in the folder CODE, while a discussion of the outputs and the algorithms employed can be found in the REPORT folder.
ab-initio computational-physics conjugate-gradient density-functional-theory hartree-fock molecular-dynamics quantum-mechanics quantum-physics
Last synced: 28 Dec 2024