Quantum dynamics of excited state proton transfer in green fluorescent protein

Data supporting the calculations in the paper. These include the input and output files for the Quantics program to run DD-vMCG and iMCG simulations of a GFP cluster model, as well as the database files with the quantum chemistry results. These files can be used together with Quantics to generate the data in the paper Bourne-Worster and Worth (JCP, 160, 065102, 2024). The input files are standard ascii files, grouped into directories for the different systems studied. The databases with the points calculated during the direct dynamics simulations are SQLite format with tables for geometries, energies, gradients etc. More details are in the paper. The Quantics program is a mostly Fortran code for running quantum dynamics simulations. It is open source and runs on linux workstations. It is freely available on request to the authors of the paper. For further details of the program see Comp. Phys. Comm., 248:107040–15, 2020.

本数据集包含支持论文中计算所需的各项数据。其中包含用于Quantics程序执行GFP簇模型DD-vMCG和iMCG模拟的输入及输出文件，以及包含量子化学结果的数据库文件。这些文件与Quantics程序结合使用，可生成Bourne-Worster和Worth（JCP，160，065102，2024）论文中的数据。输入文件为标准的ASCII文件，按照研究的不同系统分组存储于目录中。直接动力学模拟过程中计算出的点集数据库采用SQLite格式，其中包含几何、能量、梯度等表格。更多详情请参阅论文。Quantics程序主要采用Fortran编写，用于执行量子动力学模拟。该程序为开源软件，可在Linux工作站上运行。论文作者可应请求免费获得。关于程序详情，请参阅Comp. Phys. Comm.，248:107040–15，2020。