liedllab / X-Entropy
This package is meant to calculate the dihedral entropy of a biomolecule. However, it can also calculate the entropy of any binnable data or simply the KDE of that data.
☆22Updated last year
Alternatives and similar repositories for X-Entropy:
Users that are interested in X-Entropy are comparing it to the libraries listed below
- Lab policies, training, style guides, etc.☆35Updated 10 months ago
- Workshop - Analysis of Molecular Dynamics Simulation Using Python☆17Updated 4 years ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 2 years ago
- ☆29Updated last year
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆20Updated last year
- Tools to build coarse grained models and perform simulations with OpenMM☆20Updated 2 years ago
- ☆32Updated 5 months ago
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆22Updated 2 months ago
- The MDAnalysis Toolkits Registry☆17Updated this week
- ☆36Updated last year
- Real time monitoring and visualization of Amber MD simulations☆15Updated 5 years ago
- Analysis of non-covalent interactions in MD trajectories☆51Updated last month
- Tautomer ratios in solution☆25Updated 3 years ago
- ☆25Updated last year
- Shape-based alignment of molecules using 3D point-based representation☆20Updated 11 months ago
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆28Updated last year
- Challenge details, inputs, and (eventually) results for the SAMPL8 series of challenges☆23Updated this week
- Standalone charge assignment from Espaloma framework.☆38Updated 7 months ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆37Updated 10 months ago
- Models trained on the SPICE dataset☆10Updated 2 years ago
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆30Updated last year
- ☆33Updated 2 years ago
- Python code for generating Boresch restraints from MD simulations☆19Updated 2 years ago
- Multiscale Simulation Tool for Backmapping☆16Updated last month
- Simulation-Enabled Estimation of Kinetic Rates - Version 2☆27Updated this week
- Solvent network analysis. Hop is a python package based on MDAnalysis to analyze solvation dynamics.☆14Updated 6 years ago
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Updated 2 years ago
- Yet another ML method comparison☆17Updated 2 years ago
- Protocols and tools to run (automated) atomistic simulations of enzyme-ligand systems☆18Updated 3 years ago