Scuola Normale Superiore, piazza dei Cavalieri 7, I-56126 Pisa, Italy.
Phys Chem Chem Phys. 2013 Mar 21;15(11):3736-51. doi: 10.1039/c3cp44179b.
The Joyce program is augmented with several new features, including the user friendly Ulysses GUI, the possibility of complete excited state parameterization and a more flexible treatment of the force field electrostatic terms. A first validation is achieved by successfully comparing results obtained with Joyce2.0 to literature ones, obtained for the same set of benchmark molecules. The parameterization protocol is also applied to two other larger molecules, namely nicotine and a coumarin based dye. In the former case, the parameterized force field is employed in molecular dynamics simulations of solvated nicotine, and the solute conformational distribution at room temperature is discussed. Force fields parameterized with Joyce2.0, for both the dye's ground and first excited electronic states, are validated through the calculation of absorption and emission vertical energies with molecular mechanics optimized structures. Finally, the newly implemented procedure to handle polarizable force fields is discussed and applied to the pyrimidine molecule as a test case.
乔伊斯程序增加了几个新功能，包括用户友好的尤利西斯 GUI、完全激发态参数化的可能性以及更灵活的力场静电项处理。通过将 Joyce2.0 获得的结果与文献中为相同基准分子集获得的结果进行成功比较，实现了首次验证。参数化方案还应用于另外两个更大的分子，即尼古丁和香豆素基染料。在前一种情况下，在溶剂化尼古丁的分子动力学模拟中使用参数化的力场，并讨论了室温下溶质构象分布。使用 Joyce2.0 参数化的染料基态和第一激发电子态的力场通过用分子力学优化结构计算吸收和发射垂直能进行验证。最后，讨论了新实现的处理极化力场的过程，并将其应用于嘧啶分子作为测试案例。
