WebGL protein viewer
PyRod - Tracing water molecules in molecular dynamics simulations
A pocket volume analyzer for use in protein modeling.
MD pharmacophores and virtual screening
Solvation Structure and Thermodynamic Mapping
🏗️ Statistical models for biomolecular dynamics 🏗️
Differentiable, Hardware Accelerated, Molecular Dynamics
Public development project of the LAMMPS MD software package
Toolbox for molecular animations in Blender, powered by Geometry Nodes.
OpenMM is a toolkit for molecular simulation using high performance GPU code.
End-To-End Molecular Dynamics (MD) Engine using PyTorch
Detect and characterize binding pockets from molecular simulations.
An open library for the analysis of molecular dynamics trajectories
MDAnalysis is a Python library to analyze molecular dynamics simulations.
A comprehensive macromolecular library
🚂 Python API for Emma's Markov Model Algorithms 🚂
gmx_MMPBSA is a new tool based on AMBER's MMPBSA.py aiming to perform end-state free energy calculations with GROMACS files.
OpenMM plugin to define forces with neural networks
Fast and All atom Protein-Ligand Interaction Profiler
Dynamic pharmacophore modeling of molecular interactions
Add a description, image, and links to the entity-trajectory topic page so that developers can more easily learn about it.
To associate your repository with the entity-trajectory topic, visit your repo's landing page and select "manage topics."