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 last year
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.☆34Updated last year
- // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition☆44Updated 2 years ago
- Shape-based alignment of molecules using 3D point-based representation☆22Updated last year
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Updated 3 years ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated 2 months ago
- ☆37Updated 2 years ago
- Tautomer ratios in solution☆26Updated 3 years ago
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆29Updated last year
- Analysis of non-covalent interactions in MD trajectories☆61Updated 8 months ago
- Tools to build coarse grained models and perform simulations with OpenMM☆24Updated 2 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- faster docking☆19Updated 4 years ago
- ☆39Updated last year
- Workshop - Analysis of Molecular Dynamics Simulation Using Python☆19Updated 5 years ago
- ☆28Updated 4 months ago
- In-house tools for setting up arbitrary solute-solvent mixtures for simulation in GROMACS, Amber, OpenMM or other codes☆32Updated 4 years ago
- Challenge details, inputs, and (eventually) results for the SAMPL8 series of challenges☆24Updated 3 months ago
- Lee-Ping's general purpose script for running OpenMM molecular dynamics simulations☆29Updated last year
- ☆30Updated last year
- MMTSB Tool Set☆32Updated 3 weeks ago
- Several QM/MM tutorials for biological simulations adapted to CP2K. Tutorials adapted from AMBER, GMX, NAMD and CPMD softwares.☆22Updated 5 years ago
- Package for consistent reporting of relative free energy results☆39Updated last week
- Real time monitoring and visualization of Amber MD simulations☆15Updated 5 years ago
- ☆34Updated 3 years ago
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆28Updated 9 months ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- Calculation of water/solvent partition coefficients with Gromacs.☆28Updated 11 months ago
- Protocols and tools to run (automated) atomistic simulations of enzyme-ligand systems☆21Updated 3 years ago
- Standalone charge assignment from Espaloma framework.☆40Updated last year