tommason14 / autochem
Automation of computational chemistry tasks using GAMESS, Orca, PSI4 and Gaussian. Gamess tasks emphasise the use of FMO calculations.
☆21Updated 3 months ago
Alternatives and similar repositories for autochem:
Users that are interested in autochem are comparing it to the libraries listed below
- GAMESS wrapper for Python☆43Updated last year
- Various scripts for quantum chemistry (mainly ORCA)☆14Updated 2 weeks ago
- Program for revealing non-covalent interactions☆33Updated 2 years ago
- fast functionalisation of molecules☆36Updated 3 years ago
- Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…☆32Updated 6 years ago
- ☆27Updated 2 years ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆28Updated 2 years ago
- Command line tool providing BOSS generated OPLS-AA/CM1A(-LBCC) parameters for organic molecules and ligands.☆11Updated 7 years ago
- A wrapper to run xtb inside Gaussian.☆20Updated 4 years ago
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆28Updated 7 months ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆16Updated 3 years ago
- Fragment molecules for quantum mechanics torsion scans☆42Updated 2 weeks ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆30Updated last week
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆28Updated last year
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆32Updated 2 years ago
- ☆26Updated last month
- Materials, issues and things for the 2018 Workshop and Hackathon☆14Updated 4 years ago
- scripts for analyzing molecular dynamics trajectories using VMD☆37Updated 9 years ago
- In-house tools for setting up arbitrary solute-solvent mixtures for simulation in GROMACS, Amber, OpenMM or other codes☆32Updated 4 years ago
- Implementation of various machine learning representations for molecules☆24Updated 3 years ago
- Quick Reaction Coordinate using Python☆38Updated 7 months ago
- A collection of tools designed for the automatic construction, and subsequent analysis, of chemical compounds.☆19Updated last year
- AutoTST: A framework to perform automated transition state theory calculations☆37Updated 6 months ago
- Automated calculation of cavity in molecular cages☆18Updated last week
- Lee-Ping's general purpose script for running OpenMM molecular dynamics simulations☆27Updated 9 months ago
- ☆18Updated last month
- Running a molecular simulation with the polarizable force field in LAMMPS☆16Updated 2 years ago
- Implementing OPLS-AA/M Force field in OpenMM from CHARMM formatted parameter files☆11Updated 9 years ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 2 years ago
- Automated Transition States Builder☆11Updated last year