Featured Dataverses

In order to use this feature you must have at least one published or linked dataverse.

Publish Dataverse

Are you sure you want to publish your dataverse? Once you do so it must remain published.

Publish Dataverse

This dataverse cannot be published because the dataverse it is in has not been published.

Delete Dataverse

Are you sure you want to delete your dataverse? You cannot undelete this dataverse.

Advanced Search

7,971 to 7,980 of 8,106 Results
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_2_phase.mdp
Apr 29, 2021 - Supplementary material for 'Confined Ru‐catalysts in a Two‐phase Heptane/Ionic Liquid Solution: Modeling Aspects'
Unknown - 2.3 KB - MD5: b4a5098651e820890e41881816696cf9
Simulation parameter file of the production step of the two-phase system in .mdp format.
md_2_phase.top
Apr 29, 2021 - Supplementary material for 'Confined Ru‐catalysts in a Two‐phase Heptane/Ionic Liquid Solution: Modeling Aspects'
Unknown - 568 B - MD5: 8dba1439dccf2bdfe469afa93ebe79d6
Main topology file of the two-phase system in .top format.
md_2_phase.tpr
Apr 29, 2021 - Supplementary material for 'Confined Ru‐catalysts in a Two‐phase Heptane/Ionic Liquid Solution: Modeling Aspects'
Unknown - 1001.4 KB - MD5: 6e3dcb05b5c8dbacac5683e6b7547d56
Gromacs binary input file of the two-phase simulation in .tpr format.
md_2_phase.xtc
Apr 29, 2021 - Supplementary material for 'Confined Ru‐catalysts in a Two‐phase Heptane/Ionic Liquid Solution: Modeling Aspects'
Unknown - 239.7 MB - MD5: 9629f4de3a1df17c05f75857840a3d5a
Compressed trajectory file of the two-phase system in .xtc format.
Add Data

Log in to create a dataverse or add a dataset.

Log In
Share Dataverse

Share this dataverse on your favorite social media networks.

Link Dataverse
Reset Modifications

Are you sure you want to reset the selected metadata fields? If you do this, any customizations (hidden, required, optional) you have done will no longer appear.