[gmx-users] Velocity Verlet integrator

Michael Shirts mrshirts at gmail.com
Sun Mar 23 14:33:40 CET 2014

Putting both velocity Verlet and leapfrog Verlet both in Gromacs turns
out to be non-trivial for the bookkeeping.  The easiest way to do this
was split the velocity Verlet updates.

Also, the additional computational cost of two half steps for
velocities is trivial compared to the cost of the forces for almost
all systems.

On Sun, Mar 23, 2014 at 8:39 AM, Mario Fernández Pendás
<mariofp77 at gmail.com> wrote:
> Dear all,
> In terms of computational efficiency, why the velocity Verlet integrator is
> implemented in GROMACS in one full step for positions and two half steps
> for velocities?
> Would it be more efficient to merge the second halft step for velocities
> with the first half step of the following scheme, ie, integrating in one
> full step for velocities?
> Thank you very much,
> Mario Fernánez-Pendás
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