bioexcel / gromacs-dockerLinks
Dockerfile for GROMACS
☆51Updated 2 years ago
Alternatives and similar repositories for gromacs-docker
Users that are interested in gromacs-docker are comparing it to the libraries listed below
Sorting:
- Biobb (BioExcel building blocks) packages are Python building blocks that create new layer of compatibility and interoperability over pop…☆60Updated last week
- (Linux and macOS) AMDock: Assisted molecular docking with AutoDock4 and AutoDockVina☆70Updated 2 years ago
- Code and resources for the EPSRC BioSimSpace project.☆78Updated 3 weeks ago
- MM-PBSA method for GROMACS. For full description, please visit homepage:☆67Updated 3 months ago
- Contact map analysis for biomolecules; based on MDTraj☆46Updated 9 months ago
- Trusted force field files for gromacs☆59Updated 10 months ago
- Jupyter Notebooks for Molecular Dynamics☆42Updated 2 months ago
- Structure-informed machine learning for kinase modeling☆58Updated this week
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆65Updated 4 years ago
- Analysis of non-covalent interactions in MD trajectories☆62Updated 8 months ago
- A Python library for structural cheminformatics☆102Updated 4 months ago
- LiveCoMS GROMACS Tutorials Paper☆126Updated 6 years ago
- Pymol ScrIpt COllection (PSICO)☆60Updated last month
- An implementation of Delaney's ESOL method using the RDKit☆59Updated 7 years ago
- An implementation of the AWSEM coarse-grained protein folding forcefield in OpenMM☆37Updated 3 months ago
- A repo for analysis of ensembles of protein-ligand complexes☆30Updated 7 months ago
- An implementation of the 3SPN2 and 3SPN2.C coarse-grained DNA forcefields in OpenMM☆18Updated 4 months ago
- Gromacs_py is a python library allowing a simplified use of the gromacs MD simulation software. Gromacs_py can build topologie based on a…☆49Updated 3 years ago
- Modeling with limited data☆59Updated 2 months ago
- APBS & PDB2PQR - software for biomolecular electrostatics and solvation☆30Updated 3 years ago
- Software for detecting non-covalent interactions formed within complexes of nucleic acids with ligands.☆28Updated 3 years ago
- AutoDock CrankPep for peptide and disordered protein docking☆51Updated 4 years ago
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆60Updated last year
- Protocols and tools to run (automated) atomistic simulations of enzyme-ligand systems☆21Updated 3 years ago
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆29Updated last year
- MMTSB Tool Set☆32Updated last month
- Calculation of interatomic interactions in molecular structures☆107Updated last year
- The repository pymolschortucts contains the a collection of shortcuts that are loaded on startup of PyMOL. These shortcuts enable websear…☆81Updated last week
- Tool suite for analysing molecular dynamics trajectories using network analysis and PRS☆51Updated 3 months ago
- PCA and normal mode analysis of proteins☆18Updated last year