Chemical Physics Letters, Vol.487, No.1-3, 133-138, 2010
Efficient conformational sampling by Monte Carlo Basin Paving method: Distribution of minima on the energy surface of (H2O)(20) and (H2O)(50)
The efficiency of Basin Paving method [Phys. Rev. E 73 (2006) 015701(R)], a Monte Carlo based optimization algorithm, is investigated by applying it to (H2O)(20) and (H2O)(50). It is found that Basin Paving does a better sampling of low energy minima compared to the well known Basin Hopping method. The large number of minima obtained from this work is used to form a network of water cluster minima. From the properties of the network, it is found that (H2O)(50) minima are more uniformly distributed in the conformational space than that of (H2O)(20). (C) 2010 Elsevier B.V. All rights reserved.