MolSSI-Education / getting-started-computational-chemistry
☆17Updated 4 years ago
Alternatives and similar repositories for getting-started-computational-chemistry:
Users that are interested in getting-started-computational-chemistry are comparing it to the libraries listed below
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆28Updated last year
- OpenMM plugin to interface with PLUMED☆60Updated 2 months ago
- OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field☆24Updated 4 years ago
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆56Updated this week
- ☆64Updated last year
- Package for consistent reporting of relative free energy results☆37Updated 3 weeks ago
- Generate coarse-grained molecular dynamics models from atomistic trajectories.☆60Updated 2 years ago
- A wrapper to run xtb inside Gaussian.☆20Updated 4 years ago
- Computational Chemistry☆22Updated 3 months ago
- Poltype 2: Automated Parameterization and Free Energy Prediction for AMOEBA☆43Updated this week
- Given an RDKit molecule that does not sanitise, correct it until it does☆36Updated 9 months ago
- Compare optimized geometries and energies from various force fields with respect to a QM reference.☆13Updated 3 years ago
- A command line application to launch molecular dynamics simulations with OpenMM☆39Updated 2 years ago
- ☆16Updated 3 months ago
- Program for revealing non-covalent interactions☆32Updated 2 years ago
- Dihedral scanner with wavefront propagation☆32Updated 9 months ago
- ☆57Updated 2 months ago
- Quick Reaction Coordinate using Python☆38Updated 7 months ago
- Package for reading, analysis and visualization of metadynamics HILLS☆33Updated last year
- Gromacs topology template generator☆15Updated 3 years ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆30Updated this week
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆63Updated last month
- MM and QM/MM setup for a metalloprotein using GROMACS, Chemshell and ORCA (Using the CHARMM forcefield (both in GROMACS and with Chemshe…☆19Updated 7 months ago
- Physical validation of molecular simulations☆56Updated 3 weeks ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆30Updated 2 years ago
- Accelerated sampling framework with autoencoder-based method☆24Updated 5 years ago
- Various scripts for quantum chemistry (mainly ORCA)☆14Updated 2 years ago
- fast functionalisation of molecules☆36Updated 3 years ago
- ☆13Updated 5 years ago
- Swarm-CG: Automatic Parametrization of Bonded Terms in MARTINI-based Coarse-Grained Models of Simple to Complex Molecules via Fuzzy Self-…☆44Updated 5 months ago