JOSS Papers: force fields

All Papers
3999
 Published Papers
3521
 Active Papers
477
published Published 10 months ago

SwiftPol: A Python package for building and parameterizing in silico polymer systems

Jupyter Notebook Python
@hannaomi
10.21105/joss.08053
published Published 12 months ago

BESMARTS: A toolkit for data-driven force field design using binary-encoded SMARTS

Python
@trevorgokey
10.21105/joss.06653
published Published over 1 year ago

MoSDeF-dihedral-fit: A lightweight software for fitting dihedrals within MoSDeF

Python
@jpotoff
10.21105/joss.06970
published Published about 2 years ago

calorine: A Python package for constructing and sampling neuroevolution potential models

Python C++ Jupyter Notebook
@elindgren
10.21105/joss.06264
published Published almost 4 years ago

PsiRESP: calculating RESP charges with Psi4

Python Jupyter Notebook
@lilyminium
10.21105/joss.04100
published Published over 5 years ago

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

Python C Fortran
@valeriewelborn
10.21105/joss.02576
published Published about 6 years ago

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

Python
@thesketh
10.21105/joss.02157
Displaying 7 papers

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ISSN 2475-9066