Thanks for your reply!!
I am trying to write a program by which I can compute the correlation function from the coordinates as you suggested. However, few questions arise in my mind which are as follows:
First I extracted the coordinates from the mdcrd file as a function of time. (A file that contains time, number of atom, coordinate (x,y,z) in five column).
Now I want to compute the electrical dipole moment in different time of a particular water molecule. To do this I need two variables (a) length between the two atoms and (b) partial charge over the two atoms. I get the Length from the coordinate file. But how shall I get the partial charge over the atoms?
Please let me know.
With best regards
Sindrila
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Received on Wed Aug 10 2011 - 06:30:03 PDT
