graeter-group / grappaLinks
A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMM
☆56Updated 3 weeks 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.☆55Updated this week
- Standalone charge assignment from Espaloma framework.☆44Updated last month
- COBY (Coarse Grained System Builder) can be used to create coarse-grained systems in Martini 3☆42Updated last week
- Automated Adaptive Absolute alchemical Free Energy calculator☆113Updated last month
- Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations☆50Updated 7 months ago
- Robust Equilibration Detection☆26Updated 2 months ago
- ☆39Updated last year
- A comprehensive toolkit for predicting free energies☆58Updated 10 months ago
- ☆44Updated 3 years ago
- ☆30Updated last week
- ☆31Updated 2 years ago
- A simple implementation of replica exchange MD simulations for OpenMM.☆24Updated 4 years ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆71Updated last week
- Package for consistent reporting of relative free energy results☆40Updated 3 weeks ago
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆72Updated 2 years ago
- RESP with inter- and intra-molecular constraints in Psi4.☆32Updated 2 years ago
- Set up relative free energy calculations using a common scaffold☆24Updated 3 months ago
- Enhanced sampling methods for molecular dynamics simulations☆41Updated 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…☆55Updated last year
- TrajCast: Force-Free MD Through Autoregressive Equivariant Networks☆58Updated 2 months ago
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆32Updated last week
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆25Updated 2 months ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆34Updated 5 months ago
- ☆22Updated 5 months ago
- Force Fields☆66Updated 10 months ago
- OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field☆27Updated 5 years ago
- Unified Free Energy Dynamics (UFED) simulations with OpenMM☆35Updated 3 months ago
- Sire Molecular Simulations Framework☆62Updated this week
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆45Updated last month