openforcefield / openff-bespokefit
Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.
☆67Updated this week
Alternatives and similar repositories for openff-bespokefit:
Users that are interested in openff-bespokefit are comparing it to the libraries listed below
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆67Updated last year
- OpenMM plugin to interface with PLUMED☆66Updated 2 months ago
- A comprehensive toolkit for predicting free energies☆52Updated 3 months ago
- Package for consistent reporting of relative free energy results☆39Updated last week
- ☆64Updated last year
- Physical validation of molecular simulations☆56Updated 3 weeks ago
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆45Updated 4 years ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 2 years ago
- Best practice document for alchemical free energy calculations going to livecoms journal☆71Updated 2 months ago
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆30Updated last year
- 📐 Symmetry-corrected RMSD in Python☆97Updated last week
- Enable cheminformatics and quantum chemistry☆74Updated last year
- 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
- ☆27Updated last month
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆98Updated 10 months ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆32Updated 5 years ago
- ☆35Updated 8 months ago
- OpenFF NAGL☆16Updated 2 weeks ago
- A python implementation of the string method with swarms of trajectories using GROMACS☆18Updated 2 years ago
- ☆54Updated 2 years ago
- An OpenMM plugin that implements the Alchemical Transfer Potential☆40Updated 2 years ago
- Advanced toolkit for binding free energy calculations☆32Updated 4 months ago
- Partial Charge assignment for Molecular Dynamics☆19Updated 2 months ago
- Set up relative free energy calculations using a common scaffold☆22Updated 2 weeks ago
- Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards☆43Updated 3 years ago
- Python library for adaptive QM/MM methods☆29Updated 5 years ago
- This package contains tools for setting up hybrid-topology FE calculations☆28Updated last week
- ☆43Updated 3 years ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆123Updated last month
- Machine Learning model for molecular micro-pKa prediction☆41Updated 7 months ago