TinkerTools / poltype2
Poltype 2: Automated Parameterization for AMOEBA
☆44Updated this week
Alternatives and similar repositories for poltype2:
Users that are interested in poltype2 are comparing it to the libraries listed below
- Swarm-CG: Automatic Parametrization of Bonded Terms in MARTINI-based Coarse-Grained Models of Simple to Complex Molecules via Fuzzy Self-…☆45Updated 8 months ago
- ☆63Updated 4 months ago
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆18Updated 10 months ago
- OpenMM plugin to interface with PLUMED☆66Updated last month
- ☆10Updated 5 years ago
- Python library for adaptive QM/MM methods☆29Updated 5 years ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆68Updated this week
- A Package for Parametrization of Molecular Mechanics Force Fields☆31Updated 2 years ago
- Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…☆33Updated 6 years ago
- sTDA-xTB Hamiltonian for ground state☆19Updated 2 years ago
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆66Updated last year
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆66Updated this week
- ☆58Updated 2 weeks ago
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆45Updated 3 years ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆98Updated 9 months ago
- ☆41Updated 2 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…☆53Updated 11 months ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆30Updated 2 weeks ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆32Updated 5 years ago
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆34Updated 9 months ago
- Efficient And Fully Differentiable Extended Tight-Binding☆86Updated this week
- QM-based enzyme model generation and validation.☆12Updated 7 months ago
- Development of High-Throughput Polymer Network Atomistic Simulation☆21Updated 5 months ago
- A package for all physics based/related models☆49Updated 7 months ago
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆44Updated 4 years ago
- ☆43Updated 2 years ago
- ☆46Updated 7 months ago
- ☆54Updated 3 weeks ago
- Plug-in for ChimeraX providing features for building and manipulating organic and organometallic molecules as well as displaying output f…☆27Updated this week
- Martini 3 small-molecule database☆59Updated 8 months ago