MDAnalysis / pmdaLinks
Parallel algorithms for MDAnalysis
☆31Updated last year
Alternatives and similar repositories for pmda
Users that are interested in pmda are comparing it to the libraries listed below
Sorting:
- Reads Gromacs EDR file to populate a pandas dataframe☆33Updated last week
- MDAnalysis wrapper around Packmol☆33Updated 2 years ago
- Generate coarse-grained molecular dynamics models from atomistic trajectories.☆64Updated 2 years ago
- ☆61Updated 3 months ago
- Best Practices article intended for LiveCoMS☆42Updated 5 years ago
- A comprehensive tool for analyzing liquid solvation structure.☆54Updated 2 months ago
- Python version of the modified Seminario method code☆16Updated 4 years ago
- Bayesian tools for fitting molecular mechanics torsion parameters to quantum chemical data.☆21Updated 4 years ago
- Dihedral scanner with wavefront propagation☆34Updated 5 months ago
- A collection of tools designed for the automatic construction, and subsequent analysis, of chemical compounds.☆20Updated 4 months ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆101Updated last year
- Physical validation of molecular simulations☆57Updated this week
- Using supervised machine learning to build collective variables for accelerated sampling☆28Updated 7 years ago
- Automatic MARTINI parametrization of small organic molecules☆69Updated 4 months ago
- a python package for the interfacial analysis of molecular simulations☆93Updated last month
- Dynamic Histogram Analysis To Determine Free Energies and Rates from Biased Simulations☆20Updated 7 years ago
- Main code repository for FATSLiM☆21Updated 3 years ago
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆79Updated last week
- Analyse Rotational Diffusion Tensor from MD Simulations☆21Updated 11 months ago
- Suite of programs to perform non-linear dimensionality reduction -- sketch-map in particular☆46Updated last year
- Materials for the 2021 PRACE Workshop @ SurfSARA☆30Updated 3 years ago
- How to analyze molecular dynamics data with PyEMMA☆78Updated 6 years ago
- A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format☆30Updated last year
- Python bindings for TNG file format☆13Updated last month
- Implementation of various machine learning representations for molecules☆25Updated 3 years ago
- A python class for building a ZMatrix from a RDKit molecule. We can also do coordinate transformations between ZMatrix and Cartesian spac…☆15Updated 2 years ago
- Swarm-CG: Automatic Parametrization of Bonded Terms in MARTINI-based Coarse-Grained Models of Simple to Complex Molecules via Fuzzy Self-…☆45Updated last year
- A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit☆27Updated last year
- Python Library for Automating Molecular Simulations☆86Updated this week
- A Python code to quickly derive ab initio parameterized force fields.☆44Updated last year