JOSS Papers: molecular dynamics

Published Papers

published Published about 1 month ago

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

Python C Fortran

@valeriewelborn

10.21105/joss.02576

published Published 2 months ago

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

Python

10.21105/joss.02373

published Published 4 months 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 6 months ago

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

Python

@joaomcteixeira

10.21105/joss.02175

published Published 8 months ago

pygen-structures: A Python package to generate 3D molecular structures for simulations using the CHARMM forcefield

Python

10.21105/joss.02157

published Published about 1 year ago

BioSimSpace: An interoperable Python framework for biomolecular simulation

Python Jupyter Notebook

10.21105/joss.01831

published Published about 1 year ago

PYCV: a PLUMED 2 Module Enabling the Rapid Prototyping of Collective Variables in Python

C++ Python

10.21105/joss.01773

published Published about 1 year ago

CSaransh : Software Suite to Study Molecular Dynamics Simulations of Collision Cascades

C++ Python JavaScript

10.21105/joss.01461

published Published about 1 year ago

Computing diffusion coefficients in macromolecular simulations: the Diffusion Coefficient Tool for VMD

Tcl

10.21105/joss.01698

published Published almost 2 years ago

idpflex: Analysis of Intrinsically Disordered Proteins by Comparing Simulations to Small Angle Scattering Experiments

Python Jupyter Notebook

10.21105/joss.01007

Displaying papers 1 - 10 of 13 in total

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