Question on the Velocity Verlet implementation

[lfkrapp]

Hi,

Maybe it is a stupid question but I was reading on Velocity Verlet and how to implement it. I was wondering if the v_step_full at line 38 of mdgrad/torchmd/solvers.py should be:

v_step_full =  y[0] + v_step_half + 0.5 * a_dt * dt

Here is the link to the file + line:

mdgrad/torchmd/sovlers.py

Line 38 in cea2332

v_step_full = v_step_half + 0.5 * a_dt * dt

If I'm not wrong, the algorithm should be something like this:

v[i] = v[i-1] + 0.5 * dt * a
x[i] = x[i-1] + dt * v[i]
a = f(x[i])
v[i] = v[i] + 0.5 * dt * a

best,
Lucien