deepmodeling / rid-kit
Reinforced dynamics
☆44Updated 2 months ago
Related projects: ⓘ
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆42Updated 2 years ago
- Scripts to interface TorchANI NNP with NAMD☆30Updated last year
- ☆18Updated 3 weeks ago
- Python library for adaptive QM/MM methods☆26Updated 4 years ago
- Enhanced sampling methods for molecular dynamics simulations☆34Updated last year
- ☆79Updated last week
- Workshop teaching QMMM using Amber☆53Updated 2 years ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆54Updated this week
- An elementary MD simulation program written in python☆23Updated 2 years ago
- Supporting data for the manuscript "Deep learning the slow modes for rare events sampling"☆19Updated 3 months ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆26Updated 4 years ago
- 📐 Symmetry-corrected RMSD in Python☆80Updated this week
- Trusted force field files for gromacs☆38Updated 2 months ago
- An application for configuring and running simulations with OpenMM☆53Updated 7 months ago
- OpenMM plugin to interface with PLUMED☆59Updated 5 months ago
- rid☆19Updated 3 years ago
- Enable cheminformatics and quantum chemistry☆72Updated 8 months ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆94Updated 2 months ago
- Generate and predict molecular electron densities with Euclidean Neural Networks☆40Updated 11 months ago
- ☆35Updated 2 months ago
- An OpenMM plugin that implements the Alchemical Transfer Potential☆37Updated last year
- Martini 3 small-molecule database☆54Updated last month
- Physical validation of molecular simulations☆55Updated 2 months ago
- The pDynamo molecular modeling and simulation program☆28Updated 3 months ago
- Sample inputs and tutorial for GROMACS-2022/CP2K QMMM interface☆28Updated 2 years ago
- Utilities for molecular volume calculation☆10Updated 6 years ago
- OpenMM plugin to define forces with neural networks☆31Updated 4 years ago
- Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics☆72Updated 11 months ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆59Updated this week
- Poltype 2: Automated Parameterization and Free Energy Prediction for AMOEBA☆40Updated last week