shivupa / QMMM_study_group
QM/MM Study Group
☆14Updated 6 years ago
Alternatives and similar repositories for QMMM_study_group:
Users that are interested in QMMM_study_group are comparing it to the libraries listed below
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆50Updated last month
- Efficient And Fully Differentiable Extended Tight-Binding☆84Updated last week
- MLP training for molecular systems☆46Updated this week
- helPME: an efficient library for particle mesh Ewald☆28Updated 3 years ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆31Updated 2 years ago
- Dynamic Radii Adjustment for COntinuum Solvation☆13Updated 2 months ago
- Machine learning interatomic potential for condensed-phase reactive chemistry☆19Updated 9 months ago
- Particle-mesh based calculations of long-range interactions in PyTorch☆35Updated 2 weeks ago
- A comprehensive tool for analyzing liquid solvation structure.☆46Updated 8 months ago
- A repository to hold installation recipes and data files for the PET-MAD universal machine-learning interatomic potential☆36Updated this week
- ☆51Updated 3 months ago
- ☆27Updated 3 years ago
- A Python script for rendering cube files generated by Psi4☆17Updated 2 months ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆31Updated last week
- Gromacs Topology Files for common Ionic Liquids☆19Updated 4 months ago
- AP-Net: An atomic-pairwise neural network for smooth and transferable interaction potentials☆15Updated 4 years ago
- Enhanced sampling methods for molecular dynamics simulations☆36Updated 2 years ago
- The future of Packmol☆30Updated this week
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆67Updated this week
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆26Updated last year
- Basis set optimization library for quantum chemistry☆34Updated last year
- tmQM dataset files☆52Updated last week
- eXtended Equivairant Graph Neural Network☆12Updated last month
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆50Updated 2 years ago
- MDAnalysis wrapper around Packmol☆30Updated last year
- Python library for adaptive QM/MM methods☆27Updated 5 years ago
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆31Updated last year
- Interface for Non-Adiabatic Quantum mechanics/molecular mechanics in Solvent☆10Updated 6 months ago
- Genetic Algorithm (GA) program for optimizing the parameters of a polarizable force field based on the AMOEBA functional form☆12Updated 6 years ago
- MACE-OFF23 models☆31Updated last month