Jan16-13, 11:42 PM
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.
|Register to reply|
|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|