10.18419/darus-477
Kraus, Hamzeh0000-0001-9643-4839(Universität Stuttgart)Rybka, Julia(Philipps-Universität Marburg)
Supplementary material for 'Olefin metathesis in confined geometries: a biomimetic approach towards selective macrocyclization'
DaRUS
2019
doi:10.18419/darus-477/17doi:10.18419/darus-477/18doi:10.18419/darus-477/19doi:10.18419/darus-477/20doi:10.18419/darus-477/21doi:10.18419/darus-477/22doi:10.18419/darus-477/23doi:10.18419/darus-477/24doi:10.18419/darus-477/25doi:10.18419/darus-477/26doi:10.18419/darus-477/27doi:10.18419/darus-477/28doi:10.18419/darus-477/29doi:10.18419/darus-477/30doi:10.18419/darus-477/31doi:10.18419/darus-477/32doi:10.18419/darus-477/33doi:10.18419/darus-477/34doi:10.18419/darus-477/35doi:10.18419/darus-477/36doi:10.18419/darus-477/37doi:10.18419/darus-477/38doi:10.18419/darus-477/39doi:10.18419/darus-477/40doi:10.18419/darus-477/41doi:10.18419/darus-477/42
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.
Kraus, Hamzeh(Universität Stuttgart)