openforcefield / openff-bespokefitLinks
Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.
☆69Updated 2 weeks ago
Alternatives and similar repositories for openff-bespokefit
Users that are interested in openff-bespokefit are comparing it to the libraries listed below
Sorting:
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆68Updated last year
- A comprehensive toolkit for predicting free energies☆53Updated 4 months ago
- OpenMM plugin to interface with PLUMED☆66Updated 3 months ago
- ☆65Updated last year
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆45Updated 4 years ago
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆30Updated last year
- Best practice document for alchemical free energy calculations going to livecoms journal☆73Updated 3 months ago
- 📐 Symmetry-corrected RMSD in Python☆98Updated 3 weeks ago
- Repository for the 2024 OpenFE industry benchmark efforts☆20Updated last month
- Enable cheminformatics and quantum chemistry☆74Updated last year
- Package for consistent reporting of relative free energy results☆39Updated last month
- Set up relative free energy calculations using a common scaffold☆23Updated last month
- Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards☆42Updated 3 years ago
- An OpenMM plugin that implements the Alchemical Transfer Potential☆40Updated 2 years ago
- ☆43Updated 3 years ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆123Updated 2 months ago
- A python implementation of the string method with swarms of trajectories using GROMACS☆18Updated 2 years ago
- Advanced toolkit for binding free energy calculations☆32Updated 4 months ago
- Martini 3 small-molecule database☆60Updated 9 months ago
- OpenFF NAGL☆16Updated last week
- Machine Learning model for molecular micro-pKa prediction☆41Updated 8 months ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 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…☆53Updated last year
- Physical validation of molecular simulations☆56Updated last month
- This package contains tools for setting up hybrid-topology FE calculations☆28Updated 3 weeks ago
- RESP with inter- and intra-molecular constraints in Psi4.☆31Updated 2 years ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆32Updated 5 years ago
- ☆54Updated 2 years ago
- Density based object completion over PBC.☆30Updated 5 months ago