velocity auto-correlation


by vjramana
Tags: autocorrelation
vjramana
vjramana is offline
#1
Jan16-13, 11:42 PM
P: 15
I wish to get some explanation on calculating velocity auto-correlation for water molecules in a box.

I have done 100 ns molecular dynamics simulation on 1445 water molecules in a box. Also I have calculated velocity for each water molecule in a frame. A frame contains 1445 water molecules, so for each frame I have 1445 velocity values. I have total 10000 frames.

Now I want to calculate the velocity auto-correlation function for this system. I am confused if I shall need to calculate average velocity for each frame (average for 1445 molecules in one frame) - this means I will have 10000 averaged velocities, each value will represent velocity from each frame (total 10000 frames).


And then calculate the velocity auto-correlation function?

I appreciate any explanation.

Thanks in advance.
Vijay
Phys.Org News Partner Physics news on Phys.org
The hemihelix: Scientists discover a new shape using rubber bands (w/ video)
Mapping the road to quantum gravity
Chameleon crystals could enable active camouflage (w/ video)

Register to reply

Related Discussions
FFT of velocity-auto-correlation to get DOS Atomic, Solid State, Comp. Physics 0
Determinant of auto correlation matrix Set Theory, Logic, Probability, Statistics 0
properties of auto-correlation functions Engineering, Comp Sci, & Technology Homework 1
Fourier transform of the auto correlation function to get energy Calculus & Beyond Homework 7
Air Velocity/Pressure on Wrecked Auto Advanced Physics Homework 2