v
vQuantum mechanics
is needed to describe the effect of conjugation that controls the
chemistry of sp2 carbon clusters.
v MM, even bond-breaking MM, is not
appropriate because it does not include the
delocalized nature of the quantum world.
v
vDFTB
calculates the force on the fly during MD
v (roughly
speaking, 103 slower than MM; 103 faster
than DFT)
v
vVelocity
Verlet Integrator (step size: 50 au = 1.2 fs)
v
vIsokinetic
ensemble: Velocity is universally scaled at averagely every five steps (10% scaling after
every ten steps + randomly 10% scaling) (currently)
v
vCode
is parallelized on EMSL’s MPP2 but scales well only from ~1000 atoms
v