ChenGiuseppe / PyMMLinks
A Python program for QM/MM Simulations based on the Perturbed Matrix Method
☆26Updated 2 years ago
Alternatives and similar repositories for PyMM
Users that are interested in PyMM are comparing it to the libraries listed below
Sorting:
- easyPARM is a computational tool developed to simplify the derivation of force field parameters for metal-containing molecular systems an…☆32Updated 2 weeks ago
- Tools to build coarse grained models and perform simulations with OpenMM☆25Updated 3 years ago
- Multiscale Simulation Tool for Backmapping☆22Updated last week
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆30Updated 2 years ago
- ☆15Updated 5 months ago
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Updated 3 years ago
- A collections of scripts for working molecular dynamics simulations☆45Updated 6 months ago
- Free Parametrization for Small Molecules☆50Updated this week
- ☆18Updated 4 years ago
- Weighted Ensemble Data Analysis and Plotting☆25Updated last month
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆44Updated 4 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 5 months ago
- pKa estimates for proteins using an ensemble approach☆29Updated 6 months ago
- Cloud-based Drug Binding Structure Prediction☆46Updated this week
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- To run metadynamics simulations using openMM (based on Peter Eastman's script)☆13Updated 6 years ago
- ☆14Updated last year
- ☆18Updated 6 months ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- GaudiMM: A modular optimization platform for molecular design☆32Updated last year
- ☆22Updated 10 months ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆28Updated this week
- Several QM/MM tutorials for biological simulations adapted to CP2K. Tutorials adapted from AMBER, GMX, NAMD and CPMD softwares.☆24Updated 6 years ago
- Analysis of non-covalent interactions in MD trajectories☆66Updated last year
- MM and QM/MM setup for a metalloprotein using GROMACS, Chemshell and ORCA (Using the CHARMM forcefield (both in GROMACS and with Chemshe…☆24Updated last year
- Protein-Ligand Interaction Fingerprints☆21Updated 5 years ago
- Computational Chemistry Workflows☆56Updated 3 years ago
- ☆24Updated 7 months ago
- ☆29Updated 9 months ago
- Fully automated docking pipeline (can be run in distributed environments)☆55Updated last month