davidkastner / pyQMMMLinks
Collection of tools for running MD, QM, and QM/MM calculations
☆18Updated last month
Alternatives and similar repositories for pyQMMM
Users that are interested in pyQMMM are comparing it to the libraries listed below
Sorting:
- Python library for adaptive QM/MM methods☆29Updated 5 years ago
- Automated reaction discovery and dataset generation with the growing string method☆20Updated 5 years ago
- AIMNet-NSE model☆45Updated last year
- Mindless molecule generator in a Python package.☆39Updated last month
- 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…☆53Updated last year
- Package for consistent reporting of relative free energy results☆39Updated last month
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆70Updated last week
- Enhanced sampling methods for molecular dynamics simulations☆37Updated 2 years ago
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago
- MLP training for molecular systems☆49Updated last week
- An automated framework for generating optimized partial charges for molecules☆38Updated last week
- Computational Chemistry☆22Updated last month
- Force-field-enhanced Neural Networks optimized library☆57Updated last week
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 2 years ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆35Updated 2 weeks ago
- ☆17Updated 9 months ago
- Python program for modelling and simulating polymers.☆39Updated 3 weeks ago
- Fragment molecules for quantum mechanics torsion scans☆45Updated 3 weeks ago
- ☆24Updated last month
- Development of High-Throughput Polymer Network Atomistic Simulation☆23Updated 8 months ago
- ☆59Updated 2 months ago
- A package for all physics based/related models☆53Updated 11 months ago
- Absolute solvation free energy calculations with OpenFF and OpenMM☆22Updated 8 months ago
- metallocage construction and binding affinity calculations☆14Updated 2 years ago
- ☆35Updated last week
- Automated Transition States Builder☆11Updated 2 years ago
- Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations☆44Updated 3 months ago
- TrajCast: Force-Free MD Through Autoregressive Equivariant Networks☆54Updated 3 months ago
- fast functionalisation of molecules☆37Updated 3 years ago
- Standalone charge assignment from Espaloma framework.☆40Updated last year