MDAnalysis / GridDataFormats
GridDataFormats is a pure Python library to handle data on a regular grid using commonly used file formats in molecular simulations.
☆29Updated 3 months ago
Alternatives and similar repositories for GridDataFormats:
Users that are interested in GridDataFormats 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
- Physical validation of molecular simulations☆56Updated last month
- Chemical perception tree automated exploration tool.☆19Updated 6 years ago
- Modeling molecular ensembles with scalable data structures and parallel computing☆34Updated 3 weeks ago
- Tools for creating, analyzing and visualizing Conformation Space Networks☆16Updated 2 years ago
- This software allows users to perform statistical test to determine if a given molecular simulation is consistent with the thermodynamic …☆14Updated 6 years ago
- A conda-smithy repository for ambertools.☆11Updated this week
- Source code for HOLE program.☆33Updated 6 months ago
- Template-directed automatic generation of transition state structures.☆9Updated 8 years ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆37Updated 11 months ago
- a logistics and persistence engine for the analysis of molecular dynamics trajectories☆30Updated 5 years ago
- Calculation of water/solvent partition coefficients with Gromacs.☆26Updated 4 months ago
- Python bindings for TNG file format☆13Updated 3 months ago
- Winter is coming...☆12Updated 6 years ago
- Lab policies, training, style guides, etc.☆35Updated 11 months ago
- MDAnalysis tool to calculate membrane curvature.☆31Updated 6 months ago
- ☆11Updated 9 months ago
- Copernicus☆17Updated 7 years ago
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆56Updated this week
- For discussing and aggregating data for force field development☆15Updated 8 years ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 2 years ago
- Simple library for reading trajectory coordinates☆17Updated 8 years ago
- Dynamic Histogram Analysis To Determine Free Energies and Rates from Biased Simulations☆20Updated 6 years ago
- A comprehensive toolkit for predicting free energies☆51Updated last month
- In-house tools for setting up arbitrary solute-solvent mixtures for simulation in GROMACS, Amber, OpenMM or other codes☆32Updated 4 years ago
- HDXer is a package to compute Hydrogen-Deuterium exchange data from biomolecular simulations, compare to experiment, and perform ensemble…☆19Updated last year
- Templates for use in preparing articles for the Living Journal of Computational Molecular Sciences (LiveCoMS)☆9Updated 2 years ago
- Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards☆43Updated 3 years ago
- Quickly generate, start and analyze benchmarks for molecular dynamics simulations.☆77Updated 6 months ago
- Generate coarse-grained molecular dynamics models from atomistic trajectories.☆61Updated 2 years ago