davidkastner / pyQMMMLinks
Collection of tools for running MD, QM, and QM/MM calculations
☆20Updated 2 months ago
Alternatives and similar repositories for pyQMMM
Users that are interested in pyQMMM are comparing it to the libraries listed below
Sorting:
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆71Updated 3 weeks ago
- AIMNet2: Fast and accurate machine-learned interatomic potential for molecular dynamics simulations☆45Updated this week
- Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…☆55Updated last year
- Package for consistent reporting of relative free energy results☆40Updated this week
- Enhanced sampling methods for molecular dynamics simulations☆41Updated 3 years ago
- ☆17Updated 2 weeks ago
- Automated reaction discovery and dataset generation with the growing string method☆21Updated 5 years ago
- Several QM/MM tutorials for biological simulations adapted to CP2K. Tutorials adapted from AMBER, GMX, NAMD and CPMD softwares.☆24Updated 6 years ago
- A Python library for constructing polymer topologies and coordinates☆17Updated 2 months ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆34Updated 3 weeks ago
- Computational Chemistry☆24Updated 5 months ago
- Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits☆15Updated 3 weeks ago
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆55Updated last week
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 3 years ago
- COBY (Coarse Grained System Builder) can be used to create coarse-grained systems in Martini 3☆42Updated 3 weeks ago
- Automated Transition States Builder☆11Updated 2 years ago
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆32Updated this week
- An automated framework for generating optimized partial charges for molecules☆39Updated last month
- Temperature generator for Replica Exchange MD simulations☆29Updated 3 years ago
- Standalone charge assignment from Espaloma framework.☆45Updated 2 months ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆34Updated 6 months ago
- Fragment molecules for quantum mechanics torsion scans☆48Updated this week
- Development of High-Throughput Polymer Network Atomistic Simulation☆25Updated last year
- Python library for adaptive QM/MM methods☆28Updated 5 years ago
- python code for Multi-Coordinate Driving (MCD) method☆14Updated last year
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago
- fastsolv python package, website, and paper code☆38Updated 3 months ago
- A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMM☆56Updated last week
- Python program for modelling and simulating polymers.☆39Updated 2 months ago
- LoQI: Low Energy QM Informed Conformer Generation☆46Updated last month