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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/shervoe-hansen/octanol-water_partitioning
SI for n-hexanol solvation in water and n-octanol
chemistry free-energy-calculations jupyter-notebook molecular-dynamics python solvation
Last synced: 21 Jan 2025
https://github.com/mateuszk098/argon-molecular-dynamics
Simulation of molecular dynamics for the argon gas.
cpp molecular-dynamics physics-simulation simulation visualisation
Last synced: 28 Dec 2024
https://github.com/aglowraph/gromacs-xvg-plot-script
A Python script for automating the plotting of .xvg files from GROMACS simulations, with dynamic labeling, time unit detection, and colorful visualization. This script reads, plots, and saves each .xvg file in the same directory, making data analysis more efficient.
automation computational-chemistry data-visualization gromacs matplotlib molecular-dynamics numpy python scientific-computing xvg-plotting
Last synced: 28 Nov 2024
https://github.com/joaomcteixeira/dropped_taurenmd
An interface to streamline analisis routines for Molecular Dynamics.
molecular-dynamics molecular-dynamics-simulation python structural-biology
Last synced: 15 Dec 2024
https://github.com/janjoswig/cs-msm
Core-set Markov-state model estimation
core-set markov-model molecular-dynamics python
Last synced: 15 Dec 2024
https://github.com/toruniina/rustymill
MD toolbox written in rust
molecular-dynamics pdb rust science
Last synced: 08 Dec 2024
