Comment on “A new algorithm for reverse Monte Carlo simulations” [J. Chem. Phys. 109 , 2624 (1998)]

Abstract

The purpose of the reverse Monte Carlo method is to help in processing experimental data obtained from x-ray or neutron diffraction measurements and setup three-dimensional models plausible with chemical evidence and the results of the measurement. Although the “inverse theorem” provides certain theoretical footage to the method, it says nothing about the correct numerical details of the RMC algorithm. Unfortunately, the latter quality opens up opportunity for methodological studies with results of questionable values. Thus, we felt obliged to point to the problematic features of the paper of da Silva et al. [J. Chem. Phys. 109, 2624 (1998)] with the aim to draw the attention of the entire scientific community dealing with structural modeling. The debate can be very useful in clarifying the problematic details of the frequently criticized reverse Monte Carlo technique.