JOSS Papers: forcefields

All Papers
3387
 Published Papers
2976
 Active Papers
411
published Published 6 days ago

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

Python
@trevorgokey
10.21105/joss.06653
published Published 5 months ago

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

Python
@jpotoff
10.21105/joss.06970
published Published about 1 year ago

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

Python C++ Jupyter Notebook
@elindgren
10.21105/joss.06264
published Published about 3 years ago

PsiRESP: calculating RESP charges with Psi4

Python Jupyter Notebook
@lilyminium
10.21105/joss.04100
published Published over 4 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 5 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 6 papers

Journal of Open Source Software is an affiliate of the Open Source Initiative.

Journal of Open Source Software is part of Open Journals, which is a NumFOCUS-sponsored project.

Table of Contents
Public user content licensed CC BY 4.0 unless otherwise specified.
ISSN 2475-9066