ericchansen / q2mm
Quantum to Molecular Mechanics (Q2MM)
☆22Updated last year
Alternatives and similar repositories for q2mm:
Users that are interested in q2mm are comparing it to the libraries listed below
- Quick Reaction Coordinate using Python☆38Updated 6 months ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆45Updated 3 weeks ago
- A wrapper to run xtb inside Gaussian.☆20Updated 4 years ago
- Basis set optimization library for quantum chemistry☆33Updated last year
- ☆57Updated 2 months ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆65Updated this week
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆50Updated last week
- AutoTST: A framework to perform automated transition state theory calculations☆35Updated 5 months ago
- ☆47Updated 3 weeks ago
- ☆34Updated last month
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆95Updated 6 months ago
- ☆44Updated 4 months ago
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆42Updated 2 years ago
- tmQM dataset files☆46Updated 5 months ago
- Partial Charge assignment for Molecular Dynamics☆17Updated 5 months ago
- Utilities for molecular volume calculation☆10Updated 6 years ago
- A python utility to convert between XYZ and Z-matrix geometries.☆41Updated 2 years ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆29Updated this week
- CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles☆26Updated last month
- Python package for evaluating integrals of Gaussian type orbitals in electronic structure calculations☆26Updated last month
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆50Updated 2 years ago
- Python library for adaptive QM/MM methods☆26Updated 4 years ago
- The course materials for "Machine Learning in Chemistry 101"☆74Updated 4 years ago
- Quantum to Molecular Mechanics (Q2MM)☆24Updated 4 months ago
- Dihedral scanner with wavefront propagation☆32Updated 9 months ago
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆28Updated 2 years ago
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆56Updated this week
- sTDA-xTB Hamiltonian for ground state☆17Updated 2 years ago
- code for single-ended and double-ended molecular GSM☆55Updated last week
- Automated reaction discovery and dataset generation with the growing string method☆17Updated 4 years ago