Implementation of the SCC-DFTB method for hybrid QM/MM simulations within the Amber molecular dynamics package

Gustavo De M. Seabra, Ross C. Walker, Marcus Elstner, David A. Case, Adrian E. Roitberg

Research output: Contribution to journalArticlepeer-review

157 Scopus citations

Abstract

Self-consistent charge density functional tight-binding (SCC-DFTB) is a semiempirical method based on density functional theory and has in many cases been shown to provide relative energies and geometries comparable in accuracy to full DFT or ab initio MP2 calculations using large basis sets. This article shows an implementation of the SCC-DFTB method as part of the new QM/MM support in the AMBER 9 molecular dynamics program suite. Details of the implementation and examples of applications are shown.

Original languageEnglish (US)
Pages (from-to)5655-5664
Number of pages10
JournalJournal of Physical Chemistry A
Volume111
Issue number26
DOIs
StatePublished - Jul 5 2007

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry

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