Verlet Algorithm 2. Flow diagram

Configuration r(t)

Previous configuration r(t-dt)

Compute forces F(t)

on all atoms using r(t)

Advance all positions according to

r(t+dt) = 2r(t)-r(t-dt)+F(t)/m dt2

Add to block sum

End of block?

No

Block

averages

Yes

Initialization

Reset block sums

Compute block average

Compute final results

blocks per simulation

Entire Simulation

1 move per cycle

New configuration

cycles per block

Add to block sum

One MD Cycle

One force evaluation per time step

Previous slide

Next slide

Back to first slide

View graphic version