rinikerlab / GNNImplicitSolvent
Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations
☆33Updated last week
Alternatives and similar repositories for GNNImplicitSolvent:
Users that are interested in GNNImplicitSolvent are comparing it to the libraries listed below
- A package for all physics based/related models☆49Updated 7 months ago
- A simple implementation of replica exchange MD simulations for OpenMM.☆23Updated 3 years ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- ☆29Updated last year
- Enhanced sampling methods for molecular dynamics simulations☆36Updated 2 years ago
- TrajCast: Force-Free MD Through Autoregressive Equivariant Networks☆40Updated 3 weeks ago
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆30Updated last year
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆32Updated 5 years ago
- ☆15Updated 3 years ago
- Repository for MD methods and analysis from submitted or published work☆17Updated last year
- Machine Learning model for molecular micro-pKa prediction☆41Updated 6 months ago
- ☆34Updated 7 months ago
- ☆26Updated last year
- DiAMoNDBack: Diffusion-denoising Autoregressive Model for Non-Deterministic Backmapping of Cα Protein Traces☆19Updated last year
- Supporting data for the manuscript "Deep learning the slow modes for rare events sampling"☆20Updated 10 months ago
- The public versio☆52Updated last year
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆45Updated 4 years ago
- A python implementation of the string method with swarms of trajectories using GROMACS☆18Updated 2 years ago
- Reweighted Autoencoded Variational Bayes for Enhanced Sampling (RAVE)☆42Updated 4 years ago
- A comprehensive toolkit for predicting free energies☆52Updated 3 months ago
- ☆22Updated 6 months ago
- ☆27Updated 10 months ago
- Random Acceleration Molecular Dynamics in GROMACS☆36Updated 9 months ago
- MDANCE is a flexible n-ary clustering package for all applications.☆54Updated this week
- An OpenMM plugin that implements the Alchemical Transfer Potential☆40Updated last year
- Unified Free Energy Dynamics (UFED) simulations with OpenMM☆27Updated last year
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆48Updated 3 weeks ago
- ☆21Updated 7 months ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- ☆49Updated last month