frcmod files for Z- and E-LAB-TEA
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The undesirable torsional changes of the LAB moiety are restricted by modifying the torsional parameters for the same as that of standard azobenzene, as reported by Böckmann et al. (Böckmann, M.; Peter, C.; Site, L. D.; Doltsinis, N. L.; Kremer, K.; Marx, D. Atomistic Force Field for Azobenzene Compounds Adapted for QM/MM Simulations with Applications to Liquids and Liquid Crystals. <em>J. Chem. Theory Comput.</em> <strong>2007</strong>, <em>3</em>, 1789−1802. DOI: 10.1021/ct7000733.)
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Zenodo创建时间：
2023-08-07
