md-simulation

Here are 4 public repositories matching this topic...

N720720 / lindemann

lindemann is a python package to calculate the Lindemann index of a lammps trajectory

chemistry analysis cheminformatics simulation molecular-dynamics lammps chemoinformatics gromacs ovito phase-transition lindemann md-simulation phase-transitions lindemann-index transition-phase lammps-trajectory temperature-ramps

Updated Jun 11, 2024
Python

bbye98 / mdhelper

Star

A batteries-included toolkit of analysis modules and helper functions for molecular dynamics (MD) simulations.

openmm mdanalysis md-simulation

Updated May 10, 2024
Python

SergiR1996 / PELEAnalysis-Processing

Star

This repository contains Python scripts to analyze MD & PELE simulations, to preprocess & process the system (pdb files), and many more.

pdb-files pele-simulation md-simulation

Updated Apr 2, 2025
Python

FELBuilder is an automated Python pipeline that automates the complex workflow of Principal Component Analysis (PCA) and Free Energy Landscape (FEL) analysis from Molecular Dynamics (MD) trajectories.

molecular-dynamics computational-biology pca gromacs trajectory-analysis principal-component-analysis md trajectory-clustering fel computational-biophysics md-simulation dimentionality-reduction free-energy-landscape

Updated Nov 16, 2025
Python

Improve this page

Add a description, image, and links to the md-simulation topic page so that developers can more easily learn about it.

Curate this topic

Add this topic to your repo

To associate your repository with the md-simulation topic, visit your repo's landing page and select "manage topics."

Learn more

Provide feedback

Saved searches

Use saved searches to filter your results more quickly