duartegroup / resources
References, presentations and other resources
☆15Updated last year
Alternatives and similar repositories for resources:
Users that are interested in resources are comparing it to the libraries listed below
- Automated Transition States Builder☆11Updated last year
- Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits☆12Updated last week
- A Package for Parametrization of Molecular Mechanics Force Fields☆31Updated 2 years ago
- Automated reaction discovery and dataset generation with the growing string method☆19Updated 5 years ago
- Implementation of various machine learning representations for molecules☆24Updated 3 years ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated last year
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆16Updated 3 years ago
- ☆16Updated 5 months ago
- An automated framework for generating optimized partial charges for molecules☆34Updated 2 weeks ago
- Absolute solvation free energy calculations with OpenFF and OpenMM☆22Updated 4 months ago
- Pyssian is an object oriented library for parsing Gaussian logfiles and input files which aims to facilitate the everyday scripting of co…☆19Updated last month
- Development of High-Throughput Polymer Network Atomistic Simulation☆19Updated 4 months ago
- easyPARM is a computational tool developed to simplify the derivation of force field parameters for metal-containing molecular systems an…☆12Updated 3 weeks ago
- ☆11Updated 10 months ago
- Python code for Hückel and Pariser-Parr-Pople molecular orbital theory☆15Updated last year
- fast functionalisation of molecules☆36Updated 3 years ago
- Compare optimized geometries and energies from various force fields with respect to a QM reference.☆13Updated 3 years ago
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆29Updated 2 years ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆50Updated last month
- AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions…☆16Updated 4 years ago
- Data and scripts for comprehensive benchmark of conformer relative energies☆23Updated 4 years ago
- ☆13Updated 7 months ago
- Partial Charge assignment for Molecular Dynamics☆19Updated last month
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆30Updated last week
- TUPÃ was developed to analyze electric field properties in molecular simulations☆20Updated 10 months ago
- Quick and dirty protonation☆16Updated 2 years ago
- APDFT calculates quantumchemical results for many molecules at once.☆14Updated last year
- A Python package for data-mining the QM9 dataset☆16Updated 2 weeks ago
- A wrapper to run xtb inside Gaussian.☆20Updated 4 years ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 2 years ago