JOSS Papers: Molecular simulations

Published Papers

published Published 6 months ago

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

Python

10.21105/joss.06970

published Published 10 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 about 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 over 1 year ago

CLEAVING: a LAMMPS package to compute surface free energies

C++ Python Fortran

10.21105/joss.05886

published Published over 1 year ago

Chitin Builder: a VMD tool for the generation of structures of chitin molecular crystals for atomistic simulations

Tcl Rich Text Format

10.21105/joss.05771

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 over 1 year ago

QMCTorch: a PyTorch Implementation of Real-Space Quantum Monte Carlo Simulations of Molecular Systems

Python

10.21105/joss.05472

Displaying papers 1 - 10 of 24 in total

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