rinikerlab / GNNImplicitSolventLinks
Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations
☆50Updated 5 months ago
Alternatives and similar repositories for GNNImplicitSolvent
Users that are interested in GNNImplicitSolvent are comparing it to the libraries listed below
Sorting:
- The official repository of Uni-pKa☆79Updated 6 months ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- Automated Adaptive Absolute alchemical Free Energy calculator☆111Updated this week
- Machine Learning model for molecular micro-pKa prediction☆43Updated last year
- A package for all physics based/related models☆53Updated last year
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆52Updated 2 weeks ago
- Temperature generator for Replica Exchange MD simulations☆29Updated 2 years ago
- ☆22Updated 3 months ago
- ☆31Updated last year
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆33Updated 3 months ago
- The public versio☆65Updated 2 years ago
- Dynamic pharmacophore modeling of molecular interactions☆36Updated last year
- ☆44Updated 3 years ago
- A python implementation of the string method with swarms of trajectories using GROMACS☆18Updated 2 years ago
- A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMM☆53Updated 4 months ago
- ☆65Updated 2 months ago
- Uni-FEP-Benchmarks is a benchmark dataset designed to systematically evaluate Uni-FEP.☆42Updated last month
- ☆30Updated 2 months ago
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆53Updated 6 months ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆35Updated 2 months ago
- Repository for the 2024 OpenFE industry benchmark efforts☆24Updated this week
- AIMNet-NSE model☆46Updated last year
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆70Updated last month
- TrajCast: Force-Free MD Through Autoregressive Equivariant Networks☆55Updated 2 weeks ago
- Fast Molecular Property Prediction with mordredcommunity☆52Updated this week
- Automated machine learning protocols that start from CSV databases of descriptors or SMILES and produce publication-quality results in Ch…☆50Updated 3 weeks ago
- Python code for generating Boresch restraints from MD simulations☆22Updated 3 years ago
- An OpenMM plugin that implements the Alchemical Transfer Potential☆39Updated 2 years ago
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆72Updated 2 years ago
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆49Updated 4 years ago