choderalab / thermopyl
Tools for ThermoML parsing
☆19Updated 3 years ago
Related projects ⓘ
Alternatives and complementary repositories for thermopyl
- AutoTST: A framework to perform automated transition state theory calculations☆33Updated 3 months ago
- The future of Packmol☆23Updated this week
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆55Updated last week
- ARC - Automatic Rate Calculator☆43Updated this week
- This repository includes pKa data digitized and curated from reference books published by IUPAC.☆38Updated 3 weeks ago
- Implementation of various machine learning representations for molecules☆24Updated 2 years ago
- MDAnalysis wrapper around Packmol☆28Updated last year
- Pairwise interaction segment activity coefficients, reference implementation in Python☆12Updated 6 months ago
- Dihedral scanner with wavefront propagation☆31Updated 7 months ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆48Updated 2 months ago
- An Avogadro plugin with a gui to create packmol input files and run packmol from within Avogadro.☆11Updated 14 years ago
- Python wrapper for packmol molecule packing program☆10Updated 8 years ago
- This software allows users to perform statistical test to determine if a given molecular simulation is consistent with the thermodynamic …☆14Updated 6 years ago
- A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit☆25Updated 7 months ago
- ☆55Updated 2 weeks ago
- MDAnalysis home page mdanalysis.org as GitHub pages.☆14Updated this week
- Main code repository for FATSLiM☆21Updated 2 years ago
- Bayesian tools for fitting molecular mechanics torsion parameters to quantum chemical data.☆19Updated 3 years ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆25Updated last month
- Quick Reaction Coordinate using Python☆36Updated 4 months ago
- ☆12Updated 2 months ago
- Suite of programs to perform non-linear dimensionality reduction -- sketch-map in particular☆46Updated last month
- Implementing OPLS-AA/M Force field in OpenMM from CHARMM formatted parameter files☆11Updated 9 years ago
- A wrapper to run xtb inside Gaussian.☆20Updated 4 years ago
- Turbomoleio is a python package containing a set of tools for the generation of inputs and parsing of outputs for the TURBOMOLE quantum c…☆19Updated last week
- ☆11Updated 6 months ago
- This library tackles the construction and efficient execution of computational chemistry workflows☆45Updated 9 months ago
- a unified interface for molecular harmonic vibrational frequency calculations☆30Updated 3 months ago
- Computational Chemistry Input Generator☆42Updated last week
- Python package to construct free energy profiles from biased molecular simulation data using both log-likelihood maximization and self-co…☆14Updated 4 months ago