There is a phenomenon related to the interaction between electromagnetic waves within the microwave range and liquid water called "Dipole rotation". It is a well-known phenomenon. The water molecules try to align themselves with the applied electric field of the EM wave. This alignment will cause friction between water molecules and generate heat.
What i want to do is to calculate how much work required to rotate water molecule from theta= 0 to 180°. Is it possible to do this with molecular dynamics simulation?
Aditya Kumar Sarkar
Probably you can perform Umbrella sampling using the theta value as a reaction coordinate. This will give you an idea about the free energy of such change which may be used to get an idea about the work.
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