Simulated trajectories of furylfulgide ring opening

<strong>Description</strong> This dataset contains the results of nonadiabatic molecular dynamics (NAMD) simulations of the photoinduced ring-opening reaction of a prototypical furylfulgide. The nuclear wavepacket is represented by an ensemble of 60 trajectories, which are numbered 0000, 0001, ..., 0059. Each trajectory is formatted as a standard XYZ file, and it can be viewed with molecular editing software such as Jmol, GDIS, or VMD. The atomic coordinates are given in units of angstrom. The frames are written every time step (at intervals of 0.5 fs). Each trajectory lasts 1 ps. Each trajectory is accompanied by a CSV file which contains information on the state energies during given trajectory. The first line is a header: "t(fs),E0(Eh),E1(Eh),Ecur(Eh),Etot(Eh)". The subsequent lines give the time <em>t</em> (in units of fs), the energy of the S₀ state at time <em>t</em> (in units of hartree), the energy of the S₁ state at time <em>t</em>, the energy of the current state at time <em>t</em>, and the total energy at time <em>t</em>. (Total energy is not perfectly conserved.) <strong>Acknowledgement</strong> This research was supported by the NCN grant Miniatura no. 2022/06/X/ST4/00523, and by the European Union’s Horizon 2020 research and innovation programme under the Marie Skłodowska-Curie grant agreement No. 847413.<strong>描述</strong> 本数据集包含典型呋喃基俘精酸酐（furylfulgide）光诱导开环反应的非绝热分子动力学（nonadiabatic molecular dynamics, NAMD）模拟结果。核波包由60条轨迹组成的系综表示，轨迹编号依次为0000、0001、……、0059。每条轨迹采用标准XYZ文件格式，可通过Jmol、GDIS、VMD等分子编辑软件进行查看。原子坐标单位为埃（angstrom）。每一时间步（间隔0.5飞秒，fs）保存一帧坐标，每条轨迹的模拟时长为1皮秒（ps）。 每条轨迹均附带一个CSV文件，记录该轨迹模拟过程中的态能量信息。文件首行为表头："t(fs),E0(Eh),E1(Eh),Ecur(Eh),Etot(Eh)"。后续各行依次给出时间<em>t</em>（单位：飞秒）、时间<em>t</em>时S₀态的能量（单位：哈特里，hartree）、时间<em>t</em>时S₁态的能量、时间<em>t</em>时当前态的能量，以及时间<em>t</em>时的总能量（总能量并非严格守恒）。 <strong>致谢</strong> 本研究得到波兰国家科学中心（NCN）Miniatura项目编号2022/06/X/ST4/00523的资助，同时获得欧盟“地平线2020”研究与创新计划下玛丽·斯克沃多夫斯卡-居里奖学金协议（编号847413）的支持。