Edinburgh-Chemistry-Teaching / Data-driven-chemistry
☆22Updated last year
Related projects ⓘ
Alternatives and complementary repositories for Data-driven-chemistry
- A Python toolkit for the analyis of lipid membrane simulations☆29Updated 5 months ago
- TUPÃ was developed to analyze electric field properties in molecular simulations☆20Updated 6 months ago
- Physical validation of molecular simulations☆55Updated last month
- Lab policies, training, style guides, etc.☆35Updated 7 months ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆48Updated last month
- Differentiably evaluate energies using SMIRNOFF force fields☆16Updated this week
- ☆31Updated 2 months ago
- Materials for the 2021 PRACE Workshop @ SurfSARA☆31Updated 2 years ago
- Enhanced sampling methods for molecular dynamics simulations☆36Updated last year
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆27Updated 9 months ago
- RESP with inter- and intra-molecular constraints in Psi4.☆29Updated last year
- Experimental small molecule hydration free energy dataset☆30Updated 2 years ago
- A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit☆25Updated 7 months ago
- Program for revealing non-covalent interactions☆32Updated 2 years ago
- A command line application to launch molecular dynamics simulations with OpenMM☆39Updated 2 years ago
- Absolute solvation free energy calculations with OpenFF and OpenMM☆19Updated last week
- Analyse Rotational Diffusion Tensor from MD Simulations☆17Updated last week
- A simple implementation of replica exchange MD simulations for OpenMM.☆23Updated 3 years ago
- The MDAnalysis Toolkits Registry☆17Updated this week
- ☆57Updated last week
- Python code for Hückel and Pariser-Parr-Pople molecular orbital theory☆14Updated last year
- Dihedral scanner with wavefront propagation☆31Updated 7 months ago
- Quickly generate, start and analyze benchmarks for molecular dynamics simulations.☆77Updated 2 months ago
- Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…☆51Updated 6 months ago
- Package for consistent reporting of relative free energy results☆37Updated 5 months ago
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆55Updated 9 months ago
- Automated reaction discovery and dataset generation with the growing string method☆17Updated 4 years ago
- MLP training for molecular systems☆39Updated this week
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆28Updated 2 years ago
- Generate coarse-grained molecular dynamics models from atomistic trajectories.☆60Updated last year