rinikerlab / GNNImplicitSolventLinks
Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations
☆41Updated last month
Alternatives and similar repositories for GNNImplicitSolvent
Users that are interested in GNNImplicitSolvent are comparing it to the libraries listed below
Sorting:
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆46Updated 4 years ago
- A package for all physics based/related models☆52Updated 9 months ago
- A python implementation of the string method with swarms of trajectories using GROMACS☆18Updated 2 years ago
- Unified Free Energy Dynamics (UFED) simulations with OpenMM☆28Updated last year
- ☆24Updated 8 months ago
- The official repository of Uni-pKa☆62Updated 2 months ago
- Machine Learning model for molecular micro-pKa prediction☆41Updated 8 months ago
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆70Updated 2 years ago
- A simple implementation of replica exchange MD simulations for OpenMM.☆23Updated 3 years ago
- Temperature generator for Replica Exchange MD simulations☆28Updated 2 years ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆50Updated 2 months ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆32Updated last week
- ☆51Updated 2 months ago
- An OpenMM plugin that implements the Alchemical Transfer Potential☆40Updated 2 years ago
- 📐 Symmetry-corrected RMSD in Python☆98Updated last month
- ☆27Updated last year
- OpenMM plugin to interface with PLUMED☆66Updated 3 months ago
- Enhanced sampling methods for molecular dynamics simulations☆37Updated 2 years ago
- ☆65Updated last year
- Reweighted Autoencoded Variational Bayes for Enhanced Sampling (RAVE)☆43Updated 5 years ago
- Random Acceleration Molecular Dynamics in GROMACS☆37Updated 11 months ago
- ☆36Updated 9 months ago
- Python code for generating Boresch restraints from MD simulations☆22Updated 2 years ago
- Sample inputs and tutorial for GROMACS-2022/CP2K QMMM interface☆35Updated 3 years ago
- ☆44Updated 3 years ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆69Updated last week
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆30Updated last year
- ☆28Updated last year
- The public versio☆58Updated last year