hklem / QMzymeLinks
QM-based enzyme model generation and validation.
☆15Updated last month
Alternatives and similar repositories for QMzyme
Users that are interested in QMzyme are comparing it to the libraries listed below
Sorting:
- AIMNet2: Fast and accurate machine-learned interatomic potential for molecular dynamics simulations☆63Updated last month
- ☆19Updated last month
- MLP training for molecular systems☆55Updated 2 weeks ago
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆56Updated last year
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆72Updated last week
- tmQM dataset files☆63Updated 10 months ago
- MACE-OFF23 models☆59Updated last year
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆34Updated 2 months ago
- A package for all physics based/related models☆54Updated last year
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆74Updated 2 years ago
- Pyssian is an object oriented library for parsing Gaussian logfiles and input files which aims to facilitate the everyday scripting of co…☆19Updated 3 months ago
- Repository for the tmQMg dataset files and analysis scripts.☆14Updated 2 months ago
- A python implementation of the string method with swarms of trajectories using GROMACS☆18Updated 3 years ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 3 years ago
- A comprehensive tool for analyzing liquid solvation structure.☆54Updated 2 months ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Updated 2 years ago
- ☆10Updated 6 years ago
- Swarm-CG: Automatic Parametrization of Bonded Terms in MARTINI-based Coarse-Grained Models of Simple to Complex Molecules via Fuzzy Self-…☆46Updated last year
- Automatic MARTINI parametrization of small organic molecules☆72Updated 8 months ago
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆125Updated 5 months ago
- Robust Equilibration Detection☆26Updated 4 months ago
- Machine Learning model for molecular micro-pKa prediction☆50Updated last year
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆32Updated 3 years ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆105Updated last year
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆20Updated last year
- Automated machine learning protocols that start from CSV databases of descriptors or SMILES and produce publication-quality results in Ch…☆51Updated last month
- This is the repository corresponding to the TS-tools project.☆25Updated 5 months ago
- Automated calculation of cavity in molecular cages☆23Updated last month
- Material for the 3rd i-CoMSE Workshop: Methods for Advanced Sampling☆42Updated 2 years ago
- Rethinking Metadynamics: From Bias Potentials to Probability Distributions☆14Updated 2 years ago