Slides

QM/MM: Test
– Verify that the reached configura4on is physically reasonable
by running a NVE simula4on and
• monitor the temperature (TEMPP)
• the physical energy ECLASSIC
• both should stabilize a‚er some steps, usually oscilla4ng around a temperature
smaller than 100 K.
• If energy and/or temperature increase con4nuously, the structure is not good
and another annealing procedure from a different star4ng point is needed, e.g.
from a point a‚er hea4ng the system at 300 K to move it away from the „wrong“
local minimum.
&CPMD
QMMM
MOLECULAR DYNAMICS CP
ISOLATED MOLECULE
RESTART COORDINATES VELOCITIES WAVEFUNCTION
EMASS
600.
TIMESTEP
5.0
MAXSTEP
3000
TRAJECTORY SAMPLE
0
&END