khinsen / MMTKLinks
The Molecular Modelling Toolkit
☆53Updated 5 months ago
Alternatives and similar repositories for MMTK
Users that are interested in MMTK are comparing it to the libraries listed below
Sorting:
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆56Updated last week
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆101Updated last year
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆81Updated last week
- Suite of programs to perform non-linear dimensionality reduction -- sketch-map in particular☆46Updated 11 months ago
- Generate coarse-grained molecular dynamics models from atomistic trajectories.☆64Updated 2 years ago
- Copernicus☆17Updated 7 years ago
- An open source Python framework for transition interface and path sampling calculations.☆112Updated 3 months ago
- ☆86Updated last year
- Experimental small molecule hydration free energy dataset☆30Updated 3 years ago
- Python library for adaptive QM/MM methods☆28Updated 5 years ago
- Python Library for Automating Molecular Simulations☆85Updated this week
- Dihedral scanner with wavefront propagation☆34Updated 4 months ago
- A stripped-down set of just antechamber, sqm, and tleap.☆33Updated 3 years ago
- Parameterize chemical systems for Desmond and Anton.☆14Updated 4 years ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆33Updated 2 years ago
- Quickly generate, start and analyze benchmarks for molecular dynamics simulations.☆80Updated last year
- Experimental and calculated small molecule hydration free energies☆122Updated 2 years ago
- ☆61Updated 2 months ago
- MolMod is a collection of molecular modelling tools for python.☆60Updated last year
- Poltype 2: Automated Parameterization for AMOEBA☆47Updated 3 weeks ago
- 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
- Using supervised machine learning to build collective variables for accelerated sampling☆28Updated 7 years ago
- Physical validation of molecular simulations☆56Updated 2 months ago
- Enable cheminformatics and quantum chemistry☆76Updated last year
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆29Updated last year
- Martini 3 small molecule database☆64Updated last month
- LOOS: a lightweight object-oriented structure analysis library☆125Updated 5 months ago
- OpenMM plugin to interface with PLUMED☆68Updated 6 months ago
- Quantum Chemistry Web Platform☆71Updated 3 weeks ago
- Tinker-GPU: Next Generation of Tinker with GPU Support☆54Updated last month