ElsevierSoftwareX / SOFTX-D-16-00070
python simulation interface for molecular modeling. To cite this software publication: https://www.sciencedirect.com/science/article/pii/S2352711016300395. To cite the Software Update Publication: https://www.sciencedirect.com/science/article/pii/S2352711018300141.
☆13Updated 8 years ago
Alternatives and similar repositories for SOFTX-D-16-00070:
Users that are interested in SOFTX-D-16-00070 are comparing it to the libraries listed below
- Solvent network analysis. Hop is a python package based on MDAnalysis to analyze solvation dynamics.☆14Updated 6 years ago
- Templates for use in preparing articles for the Living Journal of Computational Molecular Sciences (LiveCoMS)☆9Updated 2 years ago
- This repository is the used for teaching the Physical Chemistry Practicum about Molecular Dynamics (MD) simulations for pharmacy and biol…☆11Updated 4 years ago
- Example files for Colvars module: https://github.com/Colvars/colvars☆12Updated 3 years ago
- Molecular dynamics and Monte Carlo simulation package for polymeric and molecular liquids☆33Updated 2 years ago
- Source code for "Nucleosome plasticity is a critical element of chromatin liquid–liquid phase separation and multivalent nucleosome inter…☆12Updated 2 years ago
- Coarse-graining library that implements Force-matching☆11Updated 4 years ago
- Python script that creates 2D protein-ligand interaction images☆14Updated 7 years ago
- Protein preparation for MD, made faster and easier !☆14Updated last year
- ☆11Updated 2 months ago
- Lee-Ping's general purpose script for running OpenMM molecular dynamics simulations☆27Updated 11 months ago
- A simple Lennard-Jones molecular dynamics software☆25Updated 9 months ago
- ☆16Updated 5 years ago
- Python library for optimizing molecular structures and determining chemical reaction pathways.☆17Updated 11 months ago
- ☆16Updated 8 years ago
- Normal Mode Analysis for Macromolecules☆17Updated 8 years ago
- Using Gomacs from IPython notebook☆19Updated 11 years ago
- Robust and stable clustering of molecular dynamics simulation trajectories.☆18Updated 2 years ago
- A novel approach to pose selection in protein-ligand docking based on graph theory.☆20Updated 8 years ago
- This software allows users to perform statistical test to determine if a given molecular simulation is consistent with the thermodynamic …☆14Updated 7 years ago
- A molecule viewer with cavity computation☆16Updated last month
- NMR Chemical Shifts from Molecular Dynamics Simulation☆12Updated 3 years ago
- ☆13Updated 7 months ago
- AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions…☆16Updated 4 years ago
- Modeling Tanimoto distributions for RDKit☆17Updated 5 years ago
- Tutorials and examples for nicer animations (movies) and images in PyMOL.☆21Updated 10 years ago
- Package for reading, analysis and visualization of metadynamics HILLS☆34Updated last year
- Mapping from Coarse Grain Models to Atomistic (and Back)☆15Updated last year
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆29Updated last year
- DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.☆37Updated 2 weeks ago