Question: Question 1 A molecular dynamics simulation was performed on a single n-butanol CH3OH molecule in 800 molecules of water. (a) If the leap-frog algorithm was

Question 1 A molecular dynamics simulation was performed on a single n-butanol CH3OH molecule in 800 molecules of water. (a) If the leap-frog algorithm was used to integrate the Newton equation of motion every 0.02 ns, at what time the velocity was calculated for the vector r at t = 2.50 ns? [3] (b) How many bond potentials were calculated for one (1) integration step? [3] (c) Explain in detail how can one make sure that the simulation is carried out in constant NPT ensemble. [4]

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