New force-field parameters for molecular simulations of s-triazine and cyanurate-containing systems. 2—Application and comparison with different simulation methods
2002; Elsevier BV; Volume: 44; Issue: 3 Linguagem: Inglês
10.1016/s0032-3861(02)00707-3
ISSN1873-2291
AutoresR.D Allington, David Attwood, Ian Hamerton, J. N. Hay, Brendan J. Howlin,
Tópico(s)Advanced Physical and Chemical Molecular Interactions
ResumoThe 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.
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