chemle / emle-engine
An engine for electrostatic ML embedding for multiscale modelling.
☆16Updated last week
Alternatives and similar repositories for emle-engine:
Users that are interested in emle-engine are comparing it to the libraries listed below
- Package for consistent reporting of relative free energy results☆39Updated last week
- Python program for modelling and simulating polymers.☆34Updated last week
- 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
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆42Updated last month
- ☆25Updated 2 years ago
- A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMM☆39Updated this week
- Run OpenMM with forces provided by any Python program☆33Updated 3 months ago
- Mindless molecule generator in a Python package.☆23Updated this week
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆44Updated 3 years ago
- Poltype 2: Automated Parameterization for AMOEBA☆44Updated last week
- ☆16Updated 5 months ago
- ☆10Updated 5 years ago
- Sire Molecular Simulations Framework☆49Updated this week
- A Package for Parametrization of Molecular Mechanics Force Fields☆31Updated 2 years ago
- fast functionalisation of molecules☆36Updated 3 years ago
- OpenMM plugin to interface with PLUMED☆66Updated last month
- Development of High-Throughput Polymer Network Atomistic Simulation☆20Updated 4 months ago
- Infrastructure to implement and train NNPs☆14Updated last week
- A comprehensive toolkit for predicting free energies☆52Updated 3 months ago
- An automated framework for generating optimized partial charges for molecules☆35Updated 3 weeks ago
- ☆58Updated 4 months ago
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆29Updated last year
- Standalone charge assignment from Espaloma framework.☆39Updated 8 months ago
- Python library for optimizing molecular structures and determining chemical reaction pathways.☆17Updated 11 months ago