graeter-group / grappaLinks
A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMM
☆53Updated 4 months ago
Alternatives and similar repositories for grappa
Users that are interested in grappa are comparing it to the libraries listed below
Sorting:
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆52Updated last week
- Automated Adaptive Absolute alchemical Free Energy calculator☆108Updated last week
- Standalone charge assignment from Espaloma framework.☆40Updated last year
- A comprehensive toolkit for predicting free energies☆56Updated 8 months ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆70Updated last month
- ☆39Updated last year
- TrajCast: Force-Free MD Through Autoregressive Equivariant Networks☆55Updated last week
- Robust Equilibration Detection☆25Updated 3 weeks ago
- ☆44Updated 3 years ago
- ☆30Updated last month
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆43Updated 2 weeks ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- STORMM: Structure and TOpology Replica Molecular Mechanics☆80Updated 3 weeks ago
- Repository for the 2024 OpenFE industry benchmark efforts☆24Updated this week
- Sire Molecular Simulations Framework☆59Updated last week
- Package for consistent reporting of relative free energy results☆39Updated last week
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆30Updated 2 weeks ago
- COBY (Coarse Grained System Builder) can be used to create coarse-grained systems in Martini 3☆40Updated 3 weeks ago
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆72Updated 2 years ago
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆31Updated 2 years ago
- A simple implementation of replica exchange MD simulations for OpenMM.☆23Updated 4 years ago
- OpenMM plugin to interface with PLUMED☆68Updated 7 months ago
- The official repository of Uni-pKa☆79Updated 6 months ago
- Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations☆50Updated 5 months ago
- An application for configuring and running simulations with OpenMM☆73Updated 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…☆54Updated last year
- OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field☆25Updated 5 years ago
- This package contains tools for setting up hybrid-topology FE calculations☆31Updated 3 months ago
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆23Updated 2 weeks ago
- An OpenMM plugin that implements the Alchemical Transfer Potential☆39Updated 2 years ago