JOSS Papers: molecular dynamics

Published Papers

published Published 12 days ago

physical_validation: A Python package to assess the physical validity of molecular simulation results

Python

10.21105/joss.03981

published Published about 2 months ago

pyrexMD: Workflow-Orientated Python Package for Replica Exchange Molecular Dynamics

Python

10.21105/joss.03325

published Published 4 months ago

buildH: Build hydrogen atoms from united-atom molecular dynamics of lipids and calculate the order parameters

Python

10.21105/joss.03521

published Published 4 months ago

Correlation: An Analysis Tool for Liquids and for Amorphous Solids

M4 C++

10.21105/joss.02976

published Published 11 months ago

polypy - Analysis Tools for Solid State Molecular Dynamics and Monte Carlo Trajectories

Python

10.21105/joss.02824

published Published 12 months ago

nap: A molecular dynamics package with parameter-optimization programs for classical and machine-learning potentials

M4 Python Fortran

10.21105/joss.02768

published Published about 1 year ago

ELECTRIC: Electric fields Leveraged from multipole Expansion Calculations in Tinker Rapid Interface Code

Python C Fortran

@valeriewelborn

10.21105/joss.02576

published Published over 1 year ago

MetalWalls: A classical molecular dynamics software dedicated to the simulation of electrochemical systems

Python

10.21105/joss.02373

published Published over 1 year ago

HOOMD-TF: GPU-Accelerated, Online Machine Learning in the HOOMD-blue Molecular Dynamics Engine

C++ Cuda Python

@RainierBarrett

10.21105/joss.02367

published Published over 1 year ago

taurenmd: A command-line interface for analysis of Molecular Dynamics simulations.

Python

@joaomcteixeira

10.21105/joss.02175

Displaying papers 1 - 10 of 19 in total

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