VMD plugin to calculate and visualize clusters of conformations for a trajectory

Making Protein folding accessible to all!

Source code for "Nucleosome plasticity is a critical element of chromatin liquid–liquid phase separation and multivalent nucleosome interactions".

Material from papers from KULL centre

A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies

CHARMM36IDPSFF force field for GROMACS

A fast, OpenMP parallelised C++ package that calculates the radial distribution of various local order parameters for water droplets from MD trajectories.

Tools for assessing convergence of Molecular Dynamics simulations by error analysis of calculated ensemble averages and free energies

Python codes used in LDH_MBT article

Reduce - tool for adding and correcting hydrogens in PDB files

Collected scripts for Pymol

PyDock Tutorial

Amber 99SB-DISP forcefield

Trusted force field files for gromacs

EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein

⚡ A Fast, Extensible Progress Bar for Python and CLI

A dependency-free cross-platform swiss army knife for PDB files.

Ray is a unified framework for scaling AI and Python applications. Ray consists of a core distributed runtime and a set of AI Libraries for accelerating ML workloads.