lupoglaz / GromacsIPython
Using Gomacs from IPython notebook
☆19Updated 10 years ago
Alternatives and similar repositories for GromacsIPython:
Users that are interested in GromacsIPython are comparing it to the libraries listed below
- open toolbox for structural comparison☆13Updated 6 years ago
- Python script that creates 2D protein-ligand interaction images☆14Updated 6 years ago
- Using neural networks for enhanced sampling in computational biophysics☆16Updated 7 years ago
- Normal Mode Analysis for Macromolecules☆15Updated 7 years ago
- Modeling Tanimoto distributions for RDKit☆16Updated 4 years ago
- 2D/3D generation for small compounds☆31Updated 4 years ago
- The App Store for VMD extensions.☆12Updated 2 years ago
- Calculation of water/solvent partition coefficients with Gromacs.☆26Updated 3 months ago
- 2018 RDKit UGM☆14Updated 6 years ago
- Tautomer ratios in solution☆25Updated 3 years ago
- Membrane protein builder and parameterizer☆18Updated 4 months ago
- ☆15Updated 8 years ago
- A command line application to launch molecular dynamics simulations with OpenMM☆39Updated 2 years ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆28Updated 4 years ago
- ☆13Updated 5 years ago
- Collection of Python scripts to setup and run simulations with OpenMM☆15Updated 4 years ago
- Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling☆33Updated 2 years ago
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆28Updated 11 months ago
- Solvent network analysis. Hop is a python package based on MDAnalysis to analyze solvation dynamics.☆14Updated 6 years ago
- Model Evaluation Toolkit☆25Updated 5 years ago
- Bayesian tools for fitting molecular mechanics torsion parameters to quantum chemical data.☆20Updated 3 years ago
- Protocols and tools to run (automated) atomistic simulations of enzyme-ligand systems☆18Updated 3 years ago
- A stripped-down set of just antechamber, sqm, and tleap.☆30Updated 3 years ago
- scripts for analyzing molecular dynamics trajectories using VMD☆38Updated 9 years ago
- ☆11Updated 3 years ago
- In-house tools for setting up arbitrary solute-solvent mixtures for simulation in GROMACS, Amber, OpenMM or other codes☆31Updated 4 years ago
- MDAnalysis Tutorial at the 2015 CECAM Macromolecular simulation software workshop☆12Updated 8 years ago
- ☆13Updated last year
- Repository for Chemical Perception Sampling Tools☆19Updated 5 months ago