JOSS Papers: molecular dynamics

Published Papers

published Published 3 months ago

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

Python

10.21105/joss.05523

published Published 4 months ago

GMP-Featurizer: A parallelized Python package for efficiently computing the Gaussian Multipole features of atomic systems

Python C++ C

10.21105/joss.05476

published Published 4 months ago

AmpTorch: A Python package for scalable fingerprint-based neural network training on multi-element systems with integrated uncertainty quantification

Python C++ C G-code GAP

10.21105/joss.05035

published Published 5 months ago

MembraneAnalysis.jl: A Julia package for analyzing molecular dynamics simulations of lipid membranes

Julia

10.21105/joss.05380

published Published 8 months ago

HylleraasMD: Massively parallel hybrid particle-field molecular dynamics in Python

Python Fortran

10.21105/joss.04149

published Published 8 months ago

MolPainter: A Tool for Painting and Solvating Layered Molecular Systems

Python

10.21105/joss.05128

published Published 8 months ago

SolvationAnalysis: A Python toolkit for understanding liquid solvation structure in classical molecular dynamics simulations

Python

10.21105/joss.05183

published Published about 1 year ago

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

Python

10.21105/joss.04467

published Published over 1 year ago

PsiRESP: calculating RESP charges with Psi4

Python Jupyter Notebook

10.21105/joss.04100

published Published over 1 year ago

Cabana: A Performance Portable Library for Particle-Based Simulations

C++ C

10.21105/joss.04115

Displaying papers 1 - 10 of 29 in total

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