JOSS Papers: Molecular simulations

Published Papers

published Published 3 months ago

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

Python

10.21105/joss.08321

published Published 4 months ago

AniSOAP: Machine Learning Representations for Coarse-grained and Non-spherical Systems

Python Jupyter Notebook Rust

10.21105/joss.07954

published Published 5 months ago

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

Rust Jupyter Notebook Python

10.21105/joss.08106

published Published 12 months ago

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

Python

10.21105/joss.06970

published Published over 1 year 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 over 1 year ago

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

Python

10.21105/joss.06616

published Published over 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

Mold: a LAMMPS package to compute interfacial free energies and nucleation rates

C++

@AndresRTejedor

10.21105/joss.06083

published Published over 1 year ago

kinisi: Bayesian analysis of mass transport from molecular dynamics simulations

Python

10.21105/joss.05984

published Published almost 2 years ago

CLEAVING: a LAMMPS package to compute surface free energies

C++ Python Fortran

10.21105/joss.05886

Displaying papers 1 - 10 of 27 in total

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