Implementation of the SCC-DFTB method for hybrid QM/MM simulations within the amber molecular dynamics package.
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.
de M Seabra
Gustavo
G
Department of Chemistry and Quantum Theory Project, University of Florida, P.O. Box 118435, Gainesville, Florida 32611-8435, USA.
Walker
Ross C
RC
Elstner
Marcus
M
Case
David A
DA
Roitberg
Adrian E
AE
D003198:Computer Simulation; D004151:Dipeptides / Q000737:chemistry; D004583:Electrons; D015394:Molecular Structure; D055672:Static Electricity; D013696:Temperature; D014867:Water / Q000737:chemistry
D004151:Dipeptides; D014867:Water