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 month
- Main code repository for FATSLiM☆23Updated 3 years ago
- Generate coarse-grained molecular dynamics models from atomistic trajectories.☆64Updated 2 years ago
- Dynamic Histogram Analysis To Determine Free Energies and Rates from Biased Simulations☆20Updated 7 years ago
- Bayesian tools for fitting molecular mechanics torsion parameters to quantum chemical data.☆21Updated 4 years ago
- Suite of programs to perform non-linear dimensionality reduction -- sketch-map in particular☆47Updated last year
- A comprehensive tool for analyzing liquid solvation structure.☆54Updated 3 months ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆103Updated last year
- An open source Python framework for transition interface and path sampling calculations.☆114Updated 5 months ago
- Physical validation of molecular simulations☆57Updated last month
- A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit☆27Updated last year
- Best Practices article intended for LiveCoMS☆42Updated 5 years ago
- MDAnalysis wrapper around Packmol☆34Updated 2 years ago
- How to analyze molecular dynamics data with PyEMMA☆80Updated 6 years ago
- Materials for the 2021 PRACE Workshop @ SurfSARA☆30Updated 4 years ago
- Python Library for Automating Molecular Simulations☆86Updated last week
- a python package for the interfacial analysis of molecular simulations☆93Updated last week
- Dihedral scanner with wavefront propagation☆34Updated 6 months ago
- Automatic MARTINI parametrization of small organic molecules☆70Updated 5 months ago
- Implementing OPLS-AA/M Force field in OpenMM from CHARMM formatted parameter files☆14Updated 10 years ago
- Advanced toolkit for binding free energy calculations☆33Updated 2 months ago
- ☆61Updated 4 months ago
- A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format☆30Updated last year
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆56Updated 2 weeks ago
- A Python code to quickly derive ab initio parameterized force fields.☆44Updated 2 years ago
- Quickly generate, start and analyze benchmarks for molecular dynamics simulations.☆80Updated last year
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆70Updated 2 weeks ago
- Fast PBC wrapping and unwrapping for VMD☆23Updated 11 months ago
- Python bindings for TNG file format☆13Updated last month
- Using supervised machine learning to build collective variables for accelerated sampling☆28Updated 7 years ago