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ESPT_in_GFP_QDdata.tar.gz (2.76 GB)

Quantum dynamics of excited state proton transfer in green fluorescent protein

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posted on 2024-02-19, 09:30 authored by Susannah Bourne-WorsterSusannah Bourne-Worster, Graham WorthGraham Worth

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.

Funding

Ultrafast Photochemical Dynamics in Complex Environments

Engineering and Physical Sciences Research Council

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