MDAnalysis / GridDataFormatsLinks
GridDataFormats is a pure Python library to handle data on a regular grid using commonly used file formats in molecular simulations.
☆29Updated 7 months ago
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☆56Updated 2 months ago
- Solvent network analysis. Hop is a python package based on MDAnalysis to analyze solvation dynamics.☆14Updated 6 years ago
- Chemical perception tree automated exploration tool.☆19Updated 6 years ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- This software allows users to perform statistical test to determine if a given molecular simulation is consistent with the thermodynamic …☆14Updated 7 years ago
- fast functionalisation of molecules☆36Updated 3 years ago
- For discussing and aggregating data for force field development☆15Updated 8 years ago
- Template-directed automatic generation of transition state structures.☆11Updated 8 years ago
- a logistics and persistence engine for the analysis of molecular dynamics trajectories☆30Updated 5 years ago
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆55Updated last week
- Flexible storage of chemical topology for molecular simulation☆62Updated this week
- A conda-smithy repository for ambertools.☆11Updated 4 months ago
- In-house tools for setting up arbitrary solute-solvent mixtures for simulation in GROMACS, Amber, OpenMM or other codes☆32Updated 4 years ago
- ☆11Updated last year
- Generate coarse-grained molecular dynamics models from atomistic trajectories.☆64Updated 2 years ago
- Analyse Rotational Diffusion Tensor from MD Simulations☆19Updated 7 months ago
- Implementation of various machine learning representations for molecules☆24Updated 3 years ago
- Package for consistent reporting of relative free energy results☆39Updated last week
- How to analyze molecular dynamics data with PyEMMA☆76Updated 6 years ago
- Chemical Structure Handling for Pandas DataFrames☆33Updated 2 years ago
- ☆10Updated 5 years ago
- Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards☆43Updated 3 years ago
- Q6 Repository -- EVB, FEP and LIE simulator.☆31Updated last year
- Package for reading, analysis and visualization of metadynamics HILLS☆35Updated last year
- A comprehensive toolkit for predicting free energies☆53Updated 5 months ago
- Fragment molecules for quantum mechanics torsion scans☆45Updated last month
- Repository for Chemical Perception Sampling Tools☆20Updated 10 months ago
- Dynamic Histogram Analysis To Determine Free Energies and Rates from Biased Simulations☆20Updated 7 years ago
- Program for revealing non-covalent interactions☆34Updated 2 years ago
- Quickly generate, start and analyze benchmarks for molecular dynamics simulations.☆79Updated 9 months ago