samuelmurail / gromacs_pyLinks
Gromacs_py is a python library allowing a simplified use of the gromacs MD simulation software. Gromacs_py can build topologie based on a pdb file, create the simulation system (box, add water and ions) and run minimisation, equilibration and production run.
☆47Updated 3 years ago
Alternatives and similar repositories for gromacs_py
Users that are interested in gromacs_py are comparing it to the libraries listed below
Sorting:
- The OpenMM Cookbook and Tutorials☆46Updated last year
- Calculation of interatomic interactions in molecular structures☆101Updated 10 months ago
- // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition☆44Updated 2 years ago
- ☆45Updated 2 months ago
- Biobb (BioExcel building blocks) packages are Python building blocks that create new layer of compatibility and interoperability over pop…☆59Updated 3 weeks ago
- ☆68Updated last month
- A set of python tools to deal with PDB chemical components definitions for small molecules, taken from the wwPDB Chemical Component Dicti…☆60Updated 4 months ago
- Graph Attention Site Prediction (GrASP): Identifying Druggable Binding Sites Using Graph Neural Networks with Attention☆51Updated last month
- mdciao: Accessible Analysis and Visualization of Molecular Dynamics Simulation Data☆35Updated 2 weeks ago
- Modeling molecular ensembles with scalable data structures and parallel computing☆36Updated 2 weeks ago
- MMTSB Tool Set☆31Updated 2 months ago
- Analysis of non-covalent interactions in MD trajectories☆58Updated 6 months ago
- Automatic Retrieval and ClusTering of Interfaces in Complexes from 3D structural information☆30Updated 3 weeks ago
- Contact map analysis for biomolecules; based on MDTraj☆45Updated 7 months ago
- A Python package to calculate, visualize and analyze correlation maps of proteins.☆41Updated 2 months ago
- development repository for PyInteraph2☆22Updated 3 months ago
- A python module to plot secondary structure schemes☆25Updated last year
- A Python program for QM/MM Simulations based on the Perturbed Matrix Method☆26Updated last year
- (Linux and macOS) AMDock: Assisted molecular docking with AutoDock4 and AutoDockVina☆70Updated last year
- Dock organometallic compounds to proteins/DNA/biomolecules☆17Updated last month
- Cloud-based Drug Binding Structure Prediction☆37Updated 4 months ago
- protein conformational spaces meet machine learning☆46Updated last month
- A Python toolbox to work with molecular similarity☆41Updated 11 months ago
- Chemical Structure Handling for Pandas DataFrames☆33Updated 2 years ago
- Trusted force field files for gromacs☆55Updated 8 months ago
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆40Updated 2 weeks ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆39Updated 4 years ago
- Repo for the publication titled: "Key Interaction Networks: Identifying Evolutionarily Conserved Non-Covalent Interaction Networks Across…☆17Updated last year
- EnzyHTP is a python library that automates the complete life-cycle of enzyme modeling☆25Updated this week