TinkerTools / poltype2
Poltype 2: Automated Parameterization and Free Energy Prediction for AMOEBA
☆41Updated last week
Related projects ⓘ
Alternatives and complementary repositories for poltype2
- Swarm-CG: Automatic Parametrization of Bonded Terms in MARTINI-based Coarse-Grained Models of Simple to Complex Molecules via Fuzzy Self-…☆43Updated 3 months ago
- OpenMM plugin to interface with PLUMED☆59Updated last week
- ☆59Updated this week
- ☆57Updated this week
- Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…☆31Updated 6 years ago
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆15Updated 5 months ago
- sTDA-xTB Hamiltonian for ground state☆16Updated 2 years 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…☆51Updated 6 months ago
- MLP training for molecular systems☆40Updated 2 weeks ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆29Updated 2 years ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆61Updated this week
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆95Updated 4 months ago
- Martini 3 small-molecule database☆54Updated 3 months ago
- ☆36Updated 2 years ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆61Updated this week
- ☆44Updated 2 months ago
- A comprehensive tool for analyzing liquid solvation structure.☆46Updated 4 months ago
- ☆16Updated last month
- ☆10Updated 4 years ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆27Updated 4 years ago
- AI-enhanced computational chemistry☆66Updated this week
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆60Updated last year
- Package for reading, analysis and visualization of metadynamics HILLS☆31Updated 11 months ago
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆41Updated 3 years ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆28Updated last month
- Python library for adaptive QM/MM methods☆26Updated 4 years ago
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆46Updated 2 months ago
- AutoTST: A framework to perform automated transition state theory calculations☆33Updated 3 months ago
- AIMNet-NSE model☆42Updated 11 months ago
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆58Updated 3 weeks ago