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31 to 40 of 52 Results
BMIm_OPLSAA_new_red.itp
Apr 29, 2021 - Supplementary material for 'Confined Ru‐catalysts in a Two‐phase Heptane/Ionic Liquid Solution: Modeling Aspects'
application/vnd.shana.informed.formtemplate - 3.4 KB - MD5: 4d8d195ccd736bb3169789c48fd2aa11
gromacs forcefield BMIm
buch17_Ru1A.pdb
Apr 29, 2021 - Supplementary material for 'Confined Ru‐catalysts in a Two‐phase Heptane/Ionic Liquid Solution: Modeling Aspects'
application/x-aportisdoc - 7.5 KB - MD5: dd0f14bae05f3b06f091f8ea03d76d03
educt_oplsaa.itp
Apr 29, 2021 - Supplementary material for 'Confined Ru‐catalysts in a Two‐phase Heptane/Ionic Liquid Solution: Modeling Aspects'
application/vnd.shana.informed.formtemplate - 11.6 KB - MD5: 8a01ce34386d723ab84fd773c9d3f573
Topology file of a substrate molecule in .itp format.
ffbonded_new.itp
Apr 29, 2021 - Supplementary material for 'Confined Ru‐catalysts in a Two‐phase Heptane/Ionic Liquid Solution: Modeling Aspects'
application/vnd.shana.informed.formtemplate - 235.0 KB - MD5: 1a4d75c1e2ef4aec829db878915100b7
gromacs forcefield bond parameters
ffnonbonded_new_red.itp
Apr 29, 2021 - Supplementary material for 'Confined Ru‐catalysts in a Two‐phase Heptane/Ionic Liquid Solution: Modeling Aspects'
application/vnd.shana.informed.formtemplate - 67.2 KB - MD5: d17b11e295c37763aa2705f25d2e083f
gromacs forcefield non-bonded parameters
forcefield_new_red.itp
Apr 29, 2021 - Supplementary material for 'Confined Ru‐catalysts in a Two‐phase Heptane/Ionic Liquid Solution: Modeling Aspects'
application/vnd.shana.informed.formtemplate - 874 B - MD5: b626d6ddebdccfd37de401c347aa1e7b
gromacs forcefield default
functional_group.itp
Apr 29, 2021 - Supplementary material for 'Confined Ru‐catalysts in a Two‐phase Heptane/Ionic Liquid Solution: Modeling Aspects'
application/vnd.shana.informed.formtemplate - 6.1 KB - MD5: e8412047f3da7625c365c77ee5eab74b
gromacs forcefield surface functional group
grid.itp
Apr 29, 2021 - Supplementary material for 'Confined Ru‐catalysts in a Two‐phase Heptane/Ionic Liquid Solution: Modeling Aspects'
application/vnd.shana.informed.formtemplate - 3.0 KB - MD5: 419e4957dc5c31c22da9413fddac6aca
Topology file of all used grid-molecules in .itp format.
Heptane.itp
Apr 29, 2021 - Supplementary material for 'Confined Ru‐catalysts in a Two‐phase Heptane/Ionic Liquid Solution: Modeling Aspects'
application/vnd.shana.informed.formtemplate - 2.0 KB - MD5: 1746297637178b9819c8522b9f715b86
Topology file of a heptane molecule in .itp format.
md_pore_red.itp
Apr 29, 2021 - Supplementary material for 'Confined Ru‐catalysts in a Two‐phase Heptane/Ionic Liquid Solution: Modeling Aspects'
application/vnd.shana.informed.formtemplate - 18.4 KB - MD5: da1751799d6991600daf12c96fdcc251
Reduced charge parameter file for the Ru-catalyst in the pore simulation in .itp format.
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