New force-field parameters for molecular simulations of s-triazine and cyanurate-containing systems. 2—Application and comparison with different simulation methods

The efficiency of new force-field parameters for triazines derived from analysis of crystal data of cyanurates (described previously) is demonstrated. A comparison of the molecular mechanics results with semi-empirical and ab initio methods is presented and the molecular mechanics approach is shown to give acceptable results for a fraction of the computational effort of the molecular orbital methods.