COMPUTATIONAL

MATERIAL DESIGNS
- Ashish Cherukuri
WHAT IS MOLECULAR DYNAMICS?
MD is a computer simulation
method used in various
engineering and science
disciplines to calculate the
motion and equilibrium of each
individual atom or molecule.
PRESENTATION TITLE
Since molecular systems often
contain a sizable number of
particles, it is challenging to
analyze ascertain the attributes
of such complex systems; MD
simulation gets around this issue
by employing numerical
techniques.
2
INTEGRATION ALGORITHMS

• Commonly used integrators:

• - Verlet Algorithm

• - Velocity Verlet Algorithm

• - Predictor-Corrector Algorithm

• - Beeman's Algorithm

PRESENTATION TITLE 3
VELOCITY VERLET ALGORITHM

• The velocity Verlet algorithm is a comparable and more popular technique that works similarly
to the leapfrog method except that it calculates both velocity and position at the same value
of the time variable.

• The Velocity Verlet is self-starting in contrast to the Verlet integrator because no prior
knowledge of the system's previous state is required to advance it.

PRESENTATION TITLE 4
 INTEGRATION ALGORITHMS
Velocity Verlet Algorithm:
– Each integration cycle
t 1
1. Calculate velocities at mid- v(t + ) = v(t) + a(t)t
step 2 2

r(t + t) = r(t) + v t +
t
t
2. Calculate positions at  
the next step  2
3. Calculate accelerations
at next step from the
potential
t
4. Update the velocities v(t + t) = v t +  + a(t + t)t
1
 
 2 2
PRESENTATION TITLE 5
INTEGRATION
• Velocity Verlet Algorithm :
ALGORITHMS

PRESENTATION TITLE 6
THANK YOU

Reference: Wikipedia