liedllab / X-EntropyLinks
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.
☆23Updated 2 years ago
Alternatives and similar repositories for X-Entropy
Users that are interested in X-Entropy are comparing it to the libraries listed below
Sorting:
- Lab policies, training, style guides, etc.☆35Updated 2 months ago
- Calculation of water/solvent partition coefficients with Gromacs.☆29Updated last year
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- Tautomer ratios in solution☆27Updated 4 years ago
- // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition☆45Updated 2 years ago
- Tools to build coarse grained models and perform simulations with OpenMM☆25Updated 3 years ago
- Analysis of non-covalent interactions in MD trajectories☆66Updated last year
- pKa estimates for proteins using an ensemble approach☆29Updated 6 months ago
- Protocols and tools to run (automated) atomistic simulations of enzyme-ligand systems☆21Updated 4 years ago
- In-house tools for setting up arbitrary solute-solvent mixtures for simulation in GROMACS, Amber, OpenMM or other codes☆34Updated 5 years ago
- faster docking☆19Updated 4 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆28Updated last year
- ☆38Updated 2 years ago
- To run metadynamics simulations using openMM (based on Peter Eastman's script)☆13Updated 6 years ago
- ☆40Updated 3 years ago
- ☆17Updated 2 years ago
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Updated 3 years ago
- Collection of Python scripts to setup and run simulations with OpenMM☆17Updated 5 years ago
- ☆29Updated 9 months ago
- Challenge details, inputs, and (eventually) results for the SAMPL8 series of challenges☆25Updated 8 months ago
- A Python program for QM/MM Simulations based on the Perturbed Matrix Method☆26Updated 2 years ago
- Real time monitoring and visualization of Amber MD simulations☆16Updated 6 years ago
- Lee-Ping's general purpose script for running OpenMM molecular dynamics simulations☆32Updated last year
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆30Updated 2 years ago
- ☆13Updated last year
- scripts for analyzing molecular dynamics trajectories using VMD☆39Updated 10 years ago
- Tools for coarse-grained molecular dynamics simulations using the SPICA force field☆13Updated 9 months ago
- Python script that creates 2D protein-ligand interaction images☆14Updated 7 years ago
- Workshop - Analysis of Molecular Dynamics Simulation Using Python☆19Updated 5 years ago