Question

In a Monte Carlo simulation the score (or energy) is calculated at each step and compared to the previous step. The probability of accepting the step is given by _________ where ΔE is the difference in energy; kB is Boltzmann’s constant and T the temperature.

(a) True

(b) False

The question was asked in final exam.

My question is taken from Conformational Flexibility topic in chapter Predicting the Structure of Protein – Biomolecular Interactions of Bioinformatics

Answer 1

The correct answer is (a) True

Easy explanation: If the new energy is lower the step is accepted, otherwise the result is treated probabilistically by a Boltzmann mechanism. If P (ΔE) is greater than a random number generated between 0 and 1 then the step is accepted. The higher the temperature (or the smaller ΔE at a given T) the higher the likelihood the step is accepted. A conventional Monte Carlo simulation proceeds at constant temperature, whilst in simulated annealing the temperature is gradually cooled during the simulation in an attempt to locate a globally optimal solution. In simulated annealing the computer stores a single solution and generates a new solution randomly.