Ingrid

unomd. Python package to run molecular dynamics simulation of a protein-ligand complex in a single line of code.

dock-prep. Pipeline converting PDB files to docking-ready PDBQT format

OpenMM-MDSimulation. Simulation of Protein-Ligand Complex with OpenMM and OpenFF

NGS-Pipeline. NGS pipeline for variant calling between hq19 reference genome and mt1 sequence

NequIP-Tutorial. Jupyter Notebook

ML-MD. Prediction of trajectories, forces and potential energy of small molecules using ML

simatomic-api. SimAtomic Official API for Scalable Molecular Dynamics, MM/PBSA Free-Energy Computation, and Advanced Simulation Analytics in the Cloud