JOSS Papers: molecular dynamics

Published Papers

published Published 2 months ago

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

Python

10.21105/joss.04467

published Published 7 months ago

PsiRESP: calculating RESP charges with Psi4

Python Jupyter Notebook

10.21105/joss.04100

published Published 8 months ago

Cabana: A Performance Portable Library for Particle-Based Simulations

Dockerfile C++ C

10.21105/joss.04115

published Published 11 months ago

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

Python

10.21105/joss.03981

published Published 12 months ago

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

Python

10.21105/joss.03325

published Published about 1 year ago

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

Python

10.21105/joss.03521

published Published about 1 year ago

Correlation: An Analysis Tool for Liquids and for Amorphous Solids

M4 C++

10.21105/joss.02976

published Published over 1 year ago

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

Python

10.21105/joss.02824

published Published almost 2 years 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 2 years ago

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

Python C Fortran

@valeriewelborn

10.21105/joss.02576

Displaying papers 1 - 10 of 22 in total

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ISSN 2475-9066