DPotoyan / Statmech4ChemBioLinks
Statistical Mechanics for Chemistry and Biology
☆12Updated 7 months ago
Alternatives and similar repositories for Statmech4ChemBio
Users that are interested in Statmech4ChemBio are comparing it to the libraries listed below
Sorting:
- Computational Chemistry☆24Updated 5 months ago
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆30Updated last year
- Python Data and Scripting course for computational chemists☆87Updated last year
- This repository is the used for teaching the Physical Chemistry Practicum about Molecular Dynamics (MD) simulations for pharmacy and biol…☆12Updated 7 months ago
- Materials for the oxford computational biochemistry course including python☆49Updated 3 years ago
- fast functionalisation of molecules☆37Updated 4 years ago
- Workshop - Analysis of Molecular Dynamics Simulation Using Python☆19Updated 5 years ago
- Repository for Chemical Perception Sampling Tools☆21Updated last year
- A Python program for QM/MM Simulations based on the Perturbed Matrix Method☆26Updated 2 years ago
- This package is meant to calculate the dihedral entropy of a biomolecule. However, it can also calculate the entropy of any binnable dat…☆23Updated last year
- Absolute solvation free energy calculations with OpenFF and OpenMM☆25Updated last year
- VMD Audio/Text control with natural language☆19Updated 4 years ago
- Repository for MD methods and analysis from submitted or published work☆19Updated 2 years ago
- Hands-on workshop showing good software development practices to create a Python package.☆42Updated 5 months ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- References, presentations and other resources☆15Updated 2 years ago
- Materials, issues and things for the 2018 Workshop and Hackathon☆14Updated 5 months ago
- ☆35Updated 2 years ago
- Interactive plots with chemical structures☆15Updated 6 years ago
- scripts for analyzing molecular dynamics trajectories using VMD☆39Updated 10 years 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…☆55Updated last year
- Lab policies, training, style guides, etc.☆34Updated 3 weeks ago
- How to start with Jupyter, Python, Libs, Github and Models☆13Updated 3 years ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆42Updated last year
- Shape-based alignment of molecules using 3D point-based representation☆22Updated last year
- Notebooks for NYU Statistical Mechanics☆20Updated 2 years ago
- The MDAnalysis Toolkits Registry☆19Updated this week
- Data and scripts for comprehensive benchmark of conformer relative energies☆25Updated 5 years ago
- OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field☆27Updated 5 years ago
- Interactive plotting of data annotated with molecule structures.☆12Updated 2 years ago