MDAnalysis / GridDataFormatsLinks
GridDataFormats is a pure Python library to handle data on a regular grid using commonly used file formats in molecular simulations.
☆31Updated last month
Alternatives and similar repositories for GridDataFormats
Users that are interested in GridDataFormats are comparing it to the libraries listed below
Sorting:
- Physical validation of molecular simulations☆57Updated 2 weeks 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
- Generate coarse-grained molecular dynamics models from atomistic trajectories.☆65Updated last month
- For discussing and aggregating data for force field development☆15Updated 9 years ago
- How to analyze molecular dynamics data with PyEMMA☆82Updated 6 years ago
- Main code repository for FATSLiM☆23Updated 3 years ago
- a logistics and persistence engine for the analysis of molecular dynamics trajectories☆30Updated 5 years ago
- Dynamic Histogram Analysis To Determine Free Energies and Rates from Biased Simulations☆20Updated 7 years ago
- Calculation of water/solvent partition coefficients with Gromacs.☆28Updated last year
- A Python toolkit for the analyis of lipid membrane simulations☆32Updated 2 months ago
- Parallel algorithms for MDAnalysis☆31Updated last year
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆58Updated 2 weeks ago
- Solvent network analysis. Hop is a python package based on MDAnalysis to analyze solvation dynamics.☆15Updated 7 years ago
- This repository includes pKa data obtained from measurements in aqueous solutions, digitized and curated from reference books published b…☆78Updated 2 months ago
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆86Updated this week
- Chemical perception tree automated exploration tool.☆19Updated 7 years ago
- MD trajectory server☆35Updated 2 years ago
- Quickly generate, start and analyze benchmarks for molecular dynamics simulations.☆80Updated last year
- LOOS: a lightweight object-oriented structure analysis library☆127Updated 3 months ago
- Python bindings for TNG file format☆13Updated 3 months ago
- a python package for the interfacial analysis of molecular simulations☆94Updated last week
- python simulation interface for molecular modeling☆102Updated 3 years ago
- Swarm-CG: Automatic Parametrization of Bonded Terms in MARTINI-based Coarse-Grained Models of Simple to Complex Molecules via Fuzzy Self-…☆46Updated last year
- A repository for tutorials and FAQ's about LigParGen☆24Updated 7 years ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆43Updated last year
- An open set of tools for automating tasks relating to small molecules☆68Updated 4 years ago
- ☆25Updated 3 years ago
- Source code for HOLE program.☆37Updated last year
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆65Updated last year
- Dihedral scanner with wavefront propagation☆35Updated 8 months ago