, where X denotes the final position, X i the i th position, and E i is the computed energy change in- curred by placing the atom at X i . β is related to temperature T as β = (k B T ) -1 . The choice and impact of T are discussed later. In the limit of sampling a large enough number of points in the continuous space, this sampling produces the correct ensemble of configurations by accounting for the initial bias from reweighting the chains. When finally selecting one chain configuration over the other, a weight (Rosenbluth factor) is used: