Supplementary material for 'Olefin metathesis in confined geometries: a biomimetic approach towards selective macrocyclization'
Hamzeh Kraus, Julia Rybka · Universitätsbibliothek Stuttgart · 2019
This dataset contains simulation input files in GROMACS format accompanying the mentioned publication. Structure, topology and simulation parameter-files are provided for two simulations - an unmodified pore with a silanol surface and a modified pore with an unpolar DMDMS surface. Furthermore each pore has two catalytic centers placed point-symmetrical towards each other. The simulation is divided in three steps, an energy-minimization, an NVT equilibration and finally the NVT production simulation run.