Hi I would like to calculate the rotational time correlation function of water molecules. My problem is becouse this function is computed for a vector which describes the molecular or group orientation but I would like to calculate this function for a vector along the water dipole (pointing towards the hydrogen atoms and between both hydrogens). Carsten Menke, suggests to use perl scripting to do this but I do not know how could I define this vector.


thanks for reading and for your help

Javier