Welcome to the official page of DICE [1,2], a Monte Carlo molecular simulation software.

This software performs simulations of pure liquids and liquids composed by different types of molecules using the Metropolis Monte Carlo (MC) method for rigid molecules and Configurations Bias Monte Carlo (CBMC) method for flexible molecules.

The first work published using this software was in 1993 for liquid benzene MC simulations [3], and since then it has been continuously updated. However, the name DICE was first cited in only in 1997 [4]. This software performs MC and CBMC simulations of molecules in gas and/or liquid phases, in the NVT or NPT ensembles with the molecular interaction described by the Lennard–Jones and Coulomb potentials. It uses standard procedures, such as random selection of one molecule for each MC step, translational displacements in Cartesian coordinates with an auto-adjusted maximum value, rotational movements around a random axis, isotropic volume re-scale (in the NPT ensemble), Metropolis sampling technique, periodic boundary condition, image method, neighbor list, cutoff radius and calculation of the long range correction of the energy with continuum model for the Lennard-Jones potential and reaction-field for the Coulomb potential. Additionally, there are some non-standard procedures: (i) hard sphere potential, (ii) preferential sampling with the one-over-rn algorithm, and (iii) calculations of free energy differences using the Free Energy Perturbation (FEP).


Checkout a Summary of the Program Capabilities here.
Download Software Package here.


[1] H. M. Cezar, S. Canuto K. Coutinho, DICE version3.0: A Monte Carlo program for molecular liquid simulation, Universidade de São Paulo, Brazil (2018).
[2] H. M. Cezar, S. Canuto, K. Coutinho, "DICE: A Monte Carlo code for molecular simulation including Configurational Bias Monte Carlo method",  J. Chem. Inf. Model. 60, 3472−3488 (2020). DOI: 10.1021/acs.jcim.0c00077
[3] K. Coutinho and S. Canuto; “Theoretical Description of the Absorption Spectra of Solid and Liquid Benzene”, J. Mol. Structure (Theochem), 287, 99 (1993). DOI: 10.1016/0166-1280(93)87209-V
[4] S. Canuto and K. Coutinho; “Solvent Effects from a Sequential Monte Carlo - Quantum Mechanical Approach”, Adv. Quantum Chem., 28, 89 (1997). DOI: 10.1016/S0065-3276(08)60209-9