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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: 2025-02-03 00:19:18 UTC
JSON Representation

https://github.com/d-seams/wiki

A mkdocs wiki for d-SEAMS

d-seams html mkdocs molecular-dynamics wiki

Last synced: 23 Jan 2025

https://github.com/matsunagalab/md_inputs

Place of learning OpenMM

molecular-dynamics openmm

Last synced: 19 Jan 2025

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/diegonti/momo

Practical Sessions problems for the Molecular Modelling course of the "Atomistic and Multiscale Computational Modelling" Master Degree. Course 2022-2023.

computational-chemistry molecular-dynamics molecular-modelling montecarlo-simulation

Last synced: 14 Jan 2025

https://github.com/diegonti/md_simulation

EIA Project for the Computational Modelling Master's Degree.

fortran lennard-jones molecular-dynamics mpi multiprocessing parallel-computing

Last synced: 14 Jan 2025

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/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/simongravelle/lammpstutorials-old-solutions

Previous solution to the LAMMPS tutorials exercises

atomic lammps molecular-dynamics simulation

Last synced: 08 Nov 2024

https://github.com/smahala02/atomistic-simulation

This project demonstrates how atomistic simulations are used to predict and analyze the behavior of atoms and molecules, providing detailed tutorials and simulations in a Jupyter Notebook.

atomistic-simulation computational-chemistry materials-science molecular-dynamics physics python

Last synced: 30 Dec 2024

https://github.com/aslozada/coor2graph

COOR2GRAPH - This software converts a molecular dynamics trajectory in GRO format into an adjacency matrix. The adjacency matrix is called by networkx python library.

graphs ising-model-2d lennard-jones-fluid molecular-dynamics monte-carlo-simulation periodic-boundary-conditions