QMMM 2023: a program for combined quantum mechanical and molecular mechanical modeling and simulations

DOI10.1016/J.CPC.2023.108987zbMath1529.81009OpenAlexW4387953729MaRDI QIDQ6147805

No author found.

Publication date: 16 January 2024

Published in: Computer Physics Communications (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1016/j.cpc.2023.108987

zbMATH Keywords

adaptive partitioningflexible-boundarypolarizable-boundaryQM-MM boundaryredistributed charge and dipoletuned and balanced boundary

Mathematics Subject Classification ID

Software, source code, etc. for problems pertaining to quantum theory (81-04) Mathematical modeling or simulation for problems pertaining to quantum theory (81-10)

Cites Work

• AMBER, a package of computer programs for applying molecular mechanics, normal mode analysis, molecular dynamics and free energy calculations to simulate the structural and energetic properties of molecules
• Density functional theory. A practical introduction
• Unnamed Item
• Unnamed Item

This page was built for publication: QMMM 2023: a program for combined quantum mechanical and molecular mechanical modeling and simulations