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
☆18Updated 10 years ago
Alternatives and similar repositories for dataDrivenChemistry
Users that are interested in dataDrivenChemistry are comparing it to the libraries listed below
Sorting:
- Scripts and instructions for deploying ORCA quantum chemistry program on Linux.☆17Updated last year
- Useful tools written for Gaussian (an electronic structure program for computational chemistry)☆30Updated 8 years ago
- ☆21Updated 3 weeks ago
- Using neural networks for enhanced sampling in computational biophysics☆16Updated 8 years ago
- Databases and Interoperability in Quantum Chemistry☆13Updated 7 years 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 stripped-down set of just antechamber, sqm, and tleap.☆33Updated 4 years ago
- Implementing OPLS-AA/M Force field in OpenMM from CHARMM formatted parameter files☆14Updated 9 years ago
- General Intermolecular Force Field based on Tight-Binding Quantum Chemical Calculations☆11Updated 3 years ago
- ☆14Updated last year
- The App Store for VMD extensions.☆13Updated 2 years ago
- python scripts useful to users of computational chemistry software☆43Updated 3 years ago
- Statistical models to predict new materials☆14Updated 2 years ago
- MDToolbox: A MATLAB/Octave toolbox for statistical analysis of molecular dynamics trajectories☆26Updated 5 years ago
- Plots absorption spectra from from ORCA output files☆19Updated 11 months ago
- 2D/3D generation for small compounds☆33Updated 5 years ago
- Using Gomacs from IPython notebook☆19Updated 11 years ago
- Compute Kinetic Isotope Effects using the Bigeleisen-Mayer equation☆22Updated last year
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆29Updated 3 years ago
- Simplified and standard interface to a number of cheminformatics toolkits☆88Updated last year
- Using supervised machine learning to build collective variables for accelerated sampling☆28Updated 7 years ago
- scripts for analyzing molecular dynamics trajectories using VMD☆39Updated 10 years ago
- Materials, issues and things for the 2018 Workshop and Hackathon☆14Updated 2 months ago
- A Python code to quickly derive ab initio parameterized force fields.☆44Updated last year
- ☆35Updated 2 weeks ago
- QM/MM interfacing in Python☆10Updated 6 years ago
- A library to interface molecules and machine learning.☆62Updated 6 years ago
- ☆15Updated 5 years ago
- A python script to prepare GROMACS input files using INTERFACE forcefield☆24Updated 3 years ago
- Automation of computational chemistry tasks using GAMESS, Orca, PSI4 and Gaussian. Gamess tasks emphasise the use of FMO calculations.☆23Updated 5 months ago