calpolyccg / MDSAPTLinks
SAPT energy calculator built using MDAnalysis and Psi4
☆15Updated 5 months ago
Alternatives and similar repositories for MDSAPT
Users that are interested in MDSAPT are comparing it to the libraries listed below
Sorting:
- fast functionalisation of molecules☆37Updated 3 years ago
- References, presentations and other resources☆15Updated last year
- Scripts and instructions for deploying ORCA quantum chemistry program on Linux.☆17Updated last year
- ☆17Updated last year
- Automated Transition States Builder☆11Updated 2 years ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆18Updated 4 years ago
- An automated framework for generating optimized partial charges for molecules☆39Updated 3 weeks ago
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆29Updated last year
- Data and scripts for comprehensive benchmark of conformer relative energies☆25Updated 5 years ago
- Quick Reaction Coordinate using Python☆39Updated last year
- A wrapper to run xtb inside Gaussian.☆23Updated 5 years ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated 4 months ago
- Computational chemistry benchmark data sets for non-covalent interactions☆29Updated 9 months ago
- ☆25Updated 3 months ago
- Python program for modelling and simulating polymers.☆39Updated last week
- A Python library for constructing polymer topologies and coordinates☆16Updated last month
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆34Updated 3 months ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- ☆14Updated 3 weeks ago
- Absolute solvation free energy calculations with OpenFF and OpenMM☆25Updated 10 months ago
- Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…☆35Updated 7 years ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆33Updated 2 years ago
- APDFT calculates quantumchemical results for many molecules at once.☆14Updated 2 years ago
- This is the repository corresponding to the TS-tools project.☆23Updated last month
- Mindless molecule generator in a Python package.☆39Updated 4 months ago
- ☆12Updated 2 years ago
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆56Updated 2 weeks ago
- Automated reaction mechanism generator and general boxed molecular dynamics package for accelerated sampling in molecular dynamics simula…☆16Updated 4 years ago
- Automated reaction discovery and dataset generation with the growing string method☆21Updated 5 years ago
- metallocage construction and binding affinity calculations☆15Updated 2 years ago