JOSS Papers: molecular dynamics

Published Papers

published Published 8 days ago

alchemlyb: the simple alchemistry library

Python

10.21105/joss.06934

published Published about 2 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 2 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 4 months ago

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

C++ C

10.21105/joss.06714

published Published 7 months ago

Project RACCOON: Automated construction of PDB files for polymers and polymer peptide conjugates

Jupyter Notebook Python Bikeshed

@moritzobenauer

10.21105/joss.06293

published Published 7 months ago

calorine: A Python package for constructing and sampling neuroevolution potential models

Python C++ Jupyter Notebook

10.21105/joss.06264

published Published 8 months ago

kinisi: Bayesian analysis of mass transport from molecular dynamics simulations

Python

10.21105/joss.05984

published Published 8 months 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 10 months ago

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

Python Jupyter Notebook

10.21105/joss.05989

published Published about 1 year ago

Molearn: a Python package streamlining the design of generative models of biomolecular dynamics

Python

10.21105/joss.05523

Displaying papers 1 - 10 of 38 in total

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