ChenGiuseppe / PyMMLinks
A Python program for QM/MM Simulations based on the Perturbed Matrix Method
☆26Updated last year
Alternatives and similar repositories for PyMM
Users that are interested in PyMM are comparing it to the libraries listed below
Sorting:
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆29Updated last year
- ☆18Updated 3 years ago
- Analysis of non-covalent interactions in MD trajectories☆61Updated 7 months ago
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Updated 3 years ago
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆37Updated 6 months ago
- A collections of scripts for working molecular dynamics simulations☆44Updated 3 weeks ago
- ☆40Updated 2 years ago
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆31Updated last year
- easyPARM is a computational tool developed to simplify the derivation of force field parameters for metal-containing molecular systems an…☆25Updated last month
- ☆28Updated 3 months ago
- Tautomer ratios in solution☆26Updated 3 years ago
- Fully automated docking pipeline (can be run in distributed environments)☆47Updated this week
- ☆30Updated last year
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- Direct-to-SVG small molecule drawer.☆27Updated 6 months ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated 2 months ago
- The OpenMM Cookbook and Tutorials☆46Updated last week
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆44Updated 3 years ago
- ☆15Updated 4 months ago
- ☆27Updated 4 years ago
- A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMM☆52Updated 3 months ago
- Python library to run structure based model (SBM) simulations using the OpenMM toolkit☆23Updated 3 years ago
- Cloud-based Drug Binding Structure Prediction☆38Updated 5 months ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆33Updated 2 months ago
- To run metadynamics simulations using openMM (based on Peter Eastman's script)☆13Updated 6 years ago
- ☆38Updated 11 months ago
- Multiscale Simulation Tool for Backmapping☆18Updated 2 weeks ago
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆49Updated this week