Table 9.

Timing of SCC-DFTB MD calculations using ZRC and 5th order DXL-BOMD algorithm, respectively, of neutral tryptophan molecule (27 atoms in total). The SCF threshold value applied is 10⁻⁶ hartree. These calculations were done by a single processor of Intel Xeon 2.80GHz processor.

Method	Number of MD steps	Total SCF iterations	Energy calculation time [s]	Gradient calculation time [s]
DXL-BOMD	1000	5032	17.25	5.01
ZRC	1000	10360	35.56	4.99