JOSS Papers: molecular dynamics

Published Papers

published Published 2 months ago

site-analysis: A Python package for site-projection analysis of molecular dynamics trajectories

Python Jupyter Notebook

10.21105/joss.09606

published Published 3 months ago

SPARC: An Automated Workflow Toolkit for Accelerated Active Learning of Reactive Machine Learning Interatomic Potentials

Python

10.21105/joss.09468

published Published 3 months ago

Zarrtraj: A Python package for streaming molecular dynamics trajectories from cloud services

Python Jupyter Notebook

10.21105/joss.07943

published Published 5 months ago

msibi: Multistate Iterative Boltzmann Inversion

Python

10.21105/joss.09244

published Published 7 months ago

RustSASA: A Rust Crate for Accelerated Solvent Accessible Surface Area Calculations

Rust Python C++

10.21105/joss.09537

published Published 8 months ago

lammpsio: Transparent and reproducible handling of LAMMPS particle data in Python

Python

10.21105/joss.08962

published Published 8 months ago

YetAnotherSimulationSuite.jl: An Atomic Simulation Suite in Julia

Python Julia

10.21105/joss.09480

published Published about 1 year ago

asyncmd: A python library to orchestrate complex molecular dynamics simulation campaigns on high performance computing systems

Python

10.21105/joss.08321

published Published about 1 year ago

fastatomstruct: A High-Performance Library for Structural and Dynamical Analysis of Atomic Systems

Rust Jupyter Notebook Python

10.21105/joss.08106

published Published about 1 year ago

SwiftPol: A Python package for building and parameterizing in silico polymer systems

Jupyter Notebook Python

10.21105/joss.08053

Displaying papers 1 - 10 of 51 in total

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