Supplementary material for 'Confined Ru‐catalysts in a Two‐phase Heptane/Ionic Liquid Solution: Modeling Aspects'doi:10.18419/darus-1138DaRUS2021-04-291Kobayashi, Takeshi; Kraus, Hamzeh; Hansen, Niels; Fyta, Maria, 2021, "Supplementary material for 'Confined Ru‐catalysts in a Two‐phase Heptane/Ionic Liquid Solution: Modeling Aspects'", https://doi.org/10.18419/darus-1138, DaRUS, V1Supplementary material for 'Confined Ru‐catalysts in a Two‐phase Heptane/Ionic Liquid Solution: Modeling Aspects'doi:10.18419/darus-1138Kobayashi, TakeshiKraus, HamzehHansen, NielsFyta, Maria358283783 - SFB 1333DaRUSKobayashi, TakeshiKobayashi, Takeshi2020-10-21ChemistryPhysicsmolecular dynamics simulationionic liquidsporous mediasupported ionic liquid phaseThis dataset contains simulation input files in GROMACS format accompanying the mentioned publication.
Structure, topology, and simulation parameter-files are provided for the simulations discussed in the paper.
The data of the final NVT production simulation run are stored for the two phase, bulk and pore systems.Input files for molecular dynamics simulations with GROMACS and input and output files with ORCA.Takeshi Kobayashi, Hamzeh Kraus, Niels Hansen and Maria Fyta, Confined Ru‐catalysts in a Two‐phase Heptane/Ionic Liquid Solution: Modeling Aspects, ChemCatChem 2021, 13, 739-74610.1002/cctc.202001596Takeshi Kobayashi, Hamzeh Kraus, Niels Hansen and Maria Fyta, Confined Ru‐catalysts in a Two‐phase Heptane/Ionic Liquid Solution: Modeling Aspects, ChemCatChem 2021, 13, 739-746atomtypes.atpgromacs forcefield atomtypeapplication/octet-streamBMIm_OPLSAA_new_red.itpgromacs forcefield BMImapplication/vnd.shana.informed.formtemplateeduct_oplsaa.itpTopology file of a substrate molecule in .itp format.application/vnd.shana.informed.formtemplateffbonded_new.itpgromacs forcefield bond parameters application/vnd.shana.informed.formtemplateffnonbonded_new_red.itpgromacs forcefield non-bonded parametersapplication/vnd.shana.informed.formtemplateforcefield_new_red.itpgromacs forcefield default application/vnd.shana.informed.formtemplatefunctional_group.itpgromacs forcefield surface functional groupapplication/vnd.shana.informed.formtemplategrid.itpTopology file of all used grid-molecules in .itp format.application/vnd.shana.informed.formtemplateHeptane.itpTopology file of a heptane molecule in .itp format.application/vnd.shana.informed.formtemplatetf.itpTopology file of an Otf molecule in .itp format.application/vnd.shana.informed.formtemplatebuch17_Ru1A.engradapplication/octet-streambuch17_Ru1A.gbwapplication/octet-streambuch17_Ru1A.inpchemical/x-gamess-inputbuch17_Ru1A.inp.bkapplication/octet-streambuch17_Ru1A.optapplication/octet-streambuch17_Ru1A.pc_chelpgapplication/octet-streambuch17_Ru1A.pdbapplication/x-aportisdocbuch17_Ru1A.propapplication/octet-streambuch17_Ru1A.trjapplication/octet-streambuch17_Ru1A.vpotapplication/octet-streambuch17_Ru1A.xyzchemical/x-xyzbuch17_Ru1A_atom44.outapplication/octet-streambuch17_Ru1A_atom44_property.txttext/plainbuch17_Ru1A_property.txttext/plaindistcml.dattext/x-fixed-fieldmd_IL_cat_2.mdpSimulation parameter file of the production step of the IL cat system in .mdp format.application/octet-streammd_IL_cat_2.topMain topology file of the IL cat system in .top format.application/octet-streammd_IL_cat_2.tprGromacs binary input file of the IL cat simulation in .tpr format.application/octet-streammd_IL_cat_2.xtcCompressed trajectory file of the IL cat bulk system in .xtc format.application/octet-streammd_pore.groCartesian coordinates of the pore simulation in .gro format.application/octet-streammd_pore.mdpSimulation parameter file of the production step of the pore system in .mdp format.application/octet-streammd_pore.topMain topology file of the pore system in .top format.application/octet-streammd_pore.xtcCompressed trajectory file of the pore system in .xtc format.application/octet-streammd_pore_red.itpReduced charge parameter file for the Ru-catalyst in the pore simulation in .itp format.application/vnd.shana.informed.formtemplatemd_2_phase.mdpSimulation parameter file of the production step of the two-phase system in .mdp format.application/octet-streammd_2_phase.topMain topology file of the two-phase system in .top format.application/octet-streammd_2_phase.tprGromacs binary input file of the two-phase simulation in .tpr format.application/octet-streammd_2_phase.xtcCompressed trajectory file of the two-phase system in .xtc format.application/octet-stream