JOSS Papers: Molecular simulations

Published Papers

published Published 10 days ago

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

Python

10.21105/joss.05472

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

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

Python

10.21105/joss.05183

published Published 10 months ago

oxDNA: coarse-grained simulations of nucleic acids made simple

Python C Cython

@lorenzo-rovigatti

10.21105/joss.04693

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 almost 2 years ago

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

Python

10.21105/joss.03981

published Published about 2 years ago

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

Python

10.21105/joss.03521

published Published over 2 years ago

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

Python

10.21105/joss.02824

published Published about 3 years ago

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

Python

10.21105/joss.02373

published Published over 3 years ago

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

Python

@joaomcteixeira

10.21105/joss.02175

Displaying papers 1 - 10 of 15 in total

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