Slides
Slides
Slides
You also want an ePaper? Increase the reach of your titles
YUMPU automatically turns print PDFs into web optimized ePapers that Google loves.
QM/MM: Heating<br />
– Hea4ng of the system up to room temperature <br />
– The system is coupled to a thermostat <br />
• e.g. Berendsen-‐type thermostat <br />
(gentler than the TEMPCONTROL mechanism („scaling“) to thermalize a system, <br />
but not usable for produc4on runs as the Berendsen scheme does not represent <br />
any defined sta4s4cal ensemble (use Nose-‐Hoover instead)).<br />
&CPMD<br />
QMMM<br />
RESTART COORDINATES VELOCITIES WAVEFUNCTION<br />
MOLECULAR DYNAMICS CP<br />
ISOLATED MOLECULE<br />
BERENDSEN IONS<br />
3.8 1000<br />
TEMPERATURE RAMP<br />
3.8 340.0 1<br />
EMASS<br />
600.<br />
TIMESTEP<br />
5.0<br />
MAXSTEP<br />
3000<br />
TRAJECTORY SAMPLE<br />
0<br />
&END<br />
target temperature (here ini4al temperature 3.8K) <br />
4me constant in a.u (1000•0.0241 fs • 5.0 (TIMESTEP) ≈ 0.12 ps) <br />
ini4al temperature <br />
target temperature <br />
ramping speed <br />
= 3.8 K (result of annealing procedure) <br />
= 340 K <br />
= 1 (K / atomic 4me unit) <br />
(• TIMESTEP = K / 4me step) <br />
(ramping affects the target temperature for TEMPCONTROL, BERENDSEN<br />
and NOSE thermostats.)
Change language