A short note on the fast evaluation of dihedral angle potentials and their derivatives

DOI10.1016/J.JCP.2011.12.022zbMATH Open1245.82002OpenAlexW1985204389MaRDI QIDQ419638FDOQ419638

Authors: Pedro Gonnet 

Publication date: 18 May 2012

Published in: Journal of Computational Physics (Search for Journal in Brave)

Full work available at URL: https://ora.ox.ac.uk/objects/uuid:3e6425dd-af43-45d1-af70-06eed950ea27

Recommendations

• A note on mathematical relationships among bond-torsion force fields
• scientific article; zbMATH DE number 2068065
• Mathematical relationships between bond-bending force fields
• Analytic evaluation of the gradient and Hessian of molecular potential energy functions
• Publication:4863370

zbMATH Keywords

Chebyshev polynomialsmolecular dynamicsdihedral potentialtorsion potential

Mathematics Subject Classification ID

Cites Work

• Title not available (Why is that?)

Uses Software

• NAMD
• Gromacs
• DESMOND

This page was built for publication: A short note on the fast evaluation of dihedral angle potentials and their derivatives

Report a bug (only for logged in users!)Click here to report a bug for this page (MaRDI item Q419638)