openmm / openmm-cookbookLinks
The OpenMM Cookbook and Tutorials
☆47Updated 3 weeks ago
Alternatives and similar repositories for openmm-cookbook
Users that are interested in openmm-cookbook are comparing it to the libraries listed below
Sorting:
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆50Updated this week
- protein conformational spaces meet machine learning☆47Updated 2 months ago
- A Python package to calculate, visualize and analyze correlation maps of proteins.☆41Updated 2 weeks ago
- Sire Molecular Simulations Framework☆59Updated last week
- Cloud-based Drug Binding Structure Prediction☆38Updated 6 months ago
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆42Updated last week
- ☆45Updated 4 months ago
- KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.☆30Updated last week
- Analysis of non-covalent interactions in MD trajectories☆61Updated 8 months ago
- mdml: Deep Learning for Molecular Simulations☆47Updated 4 months ago
- An application for configuring and running simulations with OpenMM☆73Updated last month
- Biobb (BioExcel building blocks) packages are Python building blocks that create new layer of compatibility and interoperability over pop…☆60Updated last month
- A comprehensive toolkit for predicting free energies☆56Updated 8 months ago
- ☆69Updated last year
- Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2☆58Updated last month
- Dock organometallic compounds to proteins/DNA/biomolecules☆17Updated 3 months ago
- Pras Server is a library to repair PDB or mmCIF structures, add missing heavy atoms and hydrogen atoms and assign secondary structure by …☆28Updated last month
- Tools to build coarse grained models and perform simulations with OpenMM☆24Updated 2 years ago
- Input files for GROMACS tutorials written for the Journal of Physical Chemistry B☆23Updated last year
- Fully automated high-throughput MD pipeline☆70Updated 2 weeks ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆45Updated 4 years ago
- Computational Chemistry Workflows☆55Updated 3 years ago
- ☆71Updated 3 months ago
- A Python program for QM/MM Simulations based on the Perturbed Matrix Method☆26Updated last year
- Utilities to assist with Amber Molecular Dynamics structure preparation and MMPBSA.py energy methods☆19Updated 5 years ago
- Building and analyzing residue interaction networks with cofactors (includes tutorial).☆17Updated 4 years ago
- // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition☆44Updated 2 years ago
- Fast and accurate molecular docking with an AI pose scoring function☆41Updated last year
- Molecular docking with Alchemical Interaction Grids☆29Updated 2 weeks ago
- Fully automated docking pipeline (can be run in distributed environments)☆48Updated last week