khinsen / MMTKLinks
The Molecular Modelling Toolkit
☆53Updated 6 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 this 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…☆88Updated this week
- ☆61Updated 3 months ago
- Python Library for Automating Molecular Simulations☆86Updated this week
- MolMod is a collection of molecular modelling tools for python.☆60Updated last year
- Suite of programs to perform non-linear dimensionality reduction -- sketch-map in particular☆46Updated last year
- ☆86Updated last year
- An open source Python framework for transition interface and path sampling calculations.☆115Updated 4 months ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆61Updated this week
- Dihedral scanner with wavefront propagation☆34Updated 5 months ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆33Updated 2 years ago
- Physical validation of molecular simulations☆57Updated this week
- Python library for adaptive QM/MM methods☆28Updated 5 years ago
- A collection of tools designed for the automatic construction, and subsequent analysis, of chemical compounds.☆20Updated 4 months 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…☆54Updated last year
- Quickly generate, start and analyze benchmarks for molecular dynamics simulations.☆80Updated last year
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆35Updated 2 months ago
- a python package for the interfacial analysis of molecular simulations☆93Updated last month
- OpenMM plugin to interface with PLUMED☆68Updated 7 months ago
- This library tackles the construction and efficient execution of computational chemistry workflows☆49Updated last year
- A stripped-down set of just antechamber, sqm, and tleap.☆33Updated 4 years ago
- LOOS: a lightweight object-oriented structure analysis library☆125Updated this week
- Enable cheminformatics and quantum chemistry☆76Updated last year
- Implementation of the Reference Interaction-Site Model (RISM) equation☆24Updated 6 months ago
- A python utility to convert between XYZ and Z-matrix geometries.☆42Updated 3 years ago
- Copernicus☆17Updated 7 years ago
- A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit☆27Updated last year
- MDAnalysis wrapper around Packmol☆33Updated 2 years ago
- ☆51Updated this week