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:
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition☆44Updated 2 years ago
- Analysis of non-covalent interactions in MD trajectories☆59Updated 7 months ago
- Calculation of water/solvent partition coefficients with Gromacs.☆28Updated 9 months ago
- Tools to build coarse grained models and perform simulations with OpenMM☆24Updated 2 years ago
- Lee-Ping's general purpose script for running OpenMM molecular dynamics simulations☆28Updated last year
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆29Updated last year
- Shape-based alignment of molecules using 3D point-based representation☆21Updated last year
- ☆28Updated 3 months ago
- GaudiMM: A modular optimization platform for molecular design☆32Updated last year
- Lab policies, training, style guides, etc.☆35Updated last year
- ☆37Updated last year
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- scripts for analyzing molecular dynamics trajectories using VMD☆39Updated 10 years ago
- Tautomer ratios in solution☆26Updated 3 years ago
- ☆34Updated 3 years ago
- A Python program for QM/MM Simulations based on the Perturbed Matrix Method☆26Updated last year
- In-house tools for setting up arbitrary solute-solvent mixtures for simulation in GROMACS, Amber, OpenMM or other codes☆32Updated 4 years ago
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Updated 3 years ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated last month
- ☆37Updated 11 months ago
- mdciao: Accessible Analysis and Visualization of Molecular Dynamics Simulation Data☆35Updated 2 weeks ago
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆27Updated 8 months ago
- ☆40Updated 2 years ago
- ☆29Updated last year
- Standalone charge assignment from Espaloma framework.☆40Updated last year
- MMTSB Tool Set☆31Updated 2 months ago
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆39Updated 4 years ago
- ☆19Updated 6 years ago
- Absolute solvation free energy calculations with OpenFF and OpenMM☆22Updated 8 months ago