beangoben / dataDrivenChemistryLinks
AC 209 Data Science Final project - A data driven, Quantum Mechanical understanding of Chemistry AKA Trying to make sense of 134k quantum calculations
☆17Updated 10 years ago
Alternatives and similar repositories for dataDrivenChemistry
Users that are interested in dataDrivenChemistry are comparing it to the libraries listed below
Sorting:
- ☆14Updated 10 months ago
- Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…☆34Updated 6 years ago
- Scripts and instructions for deploying ORCA quantum chemistry program on Linux.☆17Updated 10 months ago
- Compute Kinetic Isotope Effects using the Bigeleisen-Mayer equation☆22Updated last year
- Using neural networks for enhanced sampling in computational biophysics☆16Updated 7 years ago
- 2D/3D generation for small compounds☆32Updated 5 years ago
- General Intermolecular Force Field based on Tight-Binding Quantum Chemical Calculations☆10Updated 3 years ago
- QM/MM interfacing in Python☆10Updated 6 years ago
- The App Store for VMD extensions.☆12Updated 2 years ago
- Using Gomacs from IPython notebook☆19Updated 11 years ago
- Implementing OPLS-AA/M Force field in OpenMM from CHARMM formatted parameter files☆13Updated 9 years ago
- ☆20Updated this week
- A Python code to quickly derive ab initio parameterized force fields.☆43Updated last year
- Best Practices article intended for LiveCoMS☆41Updated 5 years ago
- Contains relevant project files to publicly available tautomer database "Tautobase"☆19Updated 2 years ago
- ☆35Updated last week
- MDToolbox: A MATLAB/Octave toolbox for statistical analysis of molecular dynamics trajectories☆25Updated 5 years ago
- Calculation of water/solvent partition coefficients with Gromacs.☆28Updated 9 months ago
- Bayesian tools for fitting molecular mechanics torsion parameters to quantum chemical data.☆21Updated 3 years ago
- A simple workflow for minimum energy conformer search based on force field optimization methods (UFF and MMFF94) available from RDKit.☆12Updated 5 years ago
- A repository for tutorials and FAQ's about LigParGen☆23Updated 6 years ago
- A stripped-down set of just antechamber, sqm, and tleap.☆31Updated 3 years ago
- Materials, issues and things for the 2018 Workshop and Hackathon☆14Updated 5 years ago
- Plots absorption spectra from from ORCA output files☆19Updated 9 months ago
- Dihedral scanner with wavefront propagation☆34Updated 2 months ago
- Python script for command-line manipulation of molecules☆22Updated 2 years ago
- ☆13Updated 6 years ago
- Automation of computational chemistry tasks using GAMESS, Orca, PSI4 and Gaussian. Gamess tasks emphasise the use of FMO calculations.☆22Updated 2 months ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆29Updated 3 years ago
- AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions…☆16Updated 4 years ago