shivupa / QMMM_study_groupLinks
QM/MM Study Group
☆15Updated 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
Sorting:
- ☆61Updated 2 months ago
- MLP training for molecular systems☆54Updated last month
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆91Updated last week
- ☆41Updated last month
- Automated calculation of cavity in molecular cages☆23Updated 7 months ago
- Training Neural Network potentials through customizable routines in JAX.☆52Updated 2 months ago
- Enhanced sampling methods for molecular dynamics simulations☆39Updated 2 years ago
- Development of High-Throughput Polymer Network Atomistic Simulation☆25Updated 11 months ago
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆109Updated 2 months ago
- Efficient And Fully Differentiable Extended Tight-Binding☆104Updated this week
- A Python library for constructing polymer topologies and coordinates☆16Updated last month
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆62Updated this week
- MACE-OFF23 models☆48Updated 8 months ago
- Machine learning interatomic potential for condensed-phase reactive chemistry☆21Updated last year
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆77Updated last month
- Material for the 3rd i-CoMSE Workshop: Methods for Advanced Sampling☆42Updated 2 years ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆33Updated 2 years ago
- Particle-mesh based calculations of long-range interactions in PyTorch☆62Updated last week
- A comprehensive tool for analyzing liquid solvation structure.☆54Updated 3 months ago
- Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.☆54Updated 3 years ago
- code for single-ended and double-ended molecular GSM☆63Updated 2 months ago
- helPME: an efficient library for particle mesh Ewald☆29Updated 3 years ago
- OpenMM plugin for simulating electrochemical systems☆21Updated last year
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆53Updated 3 years ago
- ☆16Updated 3 years ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆101Updated last year
- A package of tools for automating the file preparation for the LAMMPS fix bond/react.☆22Updated 3 years ago
- Bottom-up Open-source Coarse-graining Software☆21Updated last year
- Utilities for molecular volume calculation☆11Updated 7 years ago
- ☆61Updated 3 months ago