JOSS Papers: molecular dynamics simulations

Published Papers

published Published 7 days ago

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

Rust Jupyter Notebook Python

10.21105/joss.08106

published Published 7 months ago

MoSDeF-dihedral-fit: A lightweight software for fitting dihedrals within MoSDeF

Python

10.21105/joss.06970

published Published 11 months ago

MDCraft: A Python assistant for performing and analyzing molecular dynamics simulations of soft matter systems

Jupyter Notebook C++ C Cuda

10.21105/joss.07013

published Published 11 months ago

IonDiff: command-line tool to identify ionic diffusion events and hopping correlations in molecular dynamics simulations

Python

10.21105/joss.06616

published Published about 1 year ago

PAPRECA: A parallel hybrid off-lattice kinetic Monte Carlo/molecular dynamics simulator

C++ C

10.21105/joss.06714

published Published over 1 year ago

kinisi: Bayesian analysis of mass transport from molecular dynamics simulations

Python

10.21105/joss.05984

published Published over 1 year ago

FlowerMD: Flexible Library of Organic Workflows and Extensible Recipes for Molecular Dynamics

Python Jupyter Notebook

10.21105/joss.05989

published Published about 2 years ago

MembraneAnalysis.jl: A Julia package for analyzing molecular dynamics simulations of lipid membranes

Julia

10.21105/joss.05380

published Published about 2 years ago

SolvationAnalysis: A Python toolkit for understanding liquid solvation structure in classical molecular dynamics simulations

Python

10.21105/joss.05183

published Published almost 3 years ago

Xponge: A Python package to perform pre- and post-processing of molecular simulations

Python

10.21105/joss.04467

Displaying papers 1 - 10 of 19 in total

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