where R is a random number between 0 and 1 generated at each ChemDASH step, k B is the Boltzmann constant and T the temperature. Swaps which reduce the energy of the system (relative to the previous structure) are always accepted whereas swaps that increase the energy are accepted with an exponentially decaying probability as the energy difference increases. The value of k B T can be specified to allow for higher/lower temperatures to be modelled and therefore will increase/decrease the probability of acceptance. Accepted structures are then used as the new starting structure for the next ChemDASH swap.