PN 3

SimTech EXC 2075 Project Network 3 "Data-integrated model reduction for particles and continua"

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.

441 to 450 of 793 Results

tip4peps.itp Mar 13, 2023 - Scripts for "Assessing the validity of NMR relaxation rates obtained from coarse-grained simulations" application/vnd.shana.informed.formtemplate - 933 B - MD5: 1e996387ad050a7f9b8fbc84ae4abd4e GROMACS force field file
visco.mdp Mar 13, 2023 - Scripts for "Assessing the validity of NMR relaxation rates obtained from coarse-grained simulations" Unknown - 2.7 KB - MD5: 975e64fcef1119d9b12212796aff8a10 GROMACS input file
viscosity_PEG_H2O_all_atom.sh Mar 13, 2023 - Scripts for "Assessing the validity of NMR relaxation rates obtained from coarse-grained simulations" Shell Script - 542 B - MD5: 9123a6bfc16d35760031f2f79867614f Bash script to execute viscosity measurement in GROMACS
waterPEGmixture.ipynb Mar 13, 2023 - Scripts for "Assessing the validity of NMR relaxation rates obtained from coarse-grained simulations" Jupyter Notebook - 23.6 KB - MD5: 761f97d6f22ce263c809d2d173133345 Jupyter notebook to create a PEG mixturre
Molecular simulation scripts for slit nanopores Mar 9, 2023 - NMR investigation of water confined by salt interface Gravelle, Simon; Holm, Christian; Schlaich, Alexander, 2023, "Molecular simulation scripts for slit nanopores", https://doi.org/10.18419/DARUS-3180, DaRUS, V1 GROMACS molecular simulation input files for slit nanopores made of NaCl and Na2SO4 solid walls, and filled with respectively NaCl and Na2SO4 solutions. Initial configuration with a given salt concentration can be generated using the Python script ConfigurationGenerator.py, and successive GROMACS runs can be performed by running the runall.sh Bash...
Angle.dat Mar 9, 2023 - Molecular simulation scripts for slit nanopores Fixed Field Text Data - 321 B - MD5: ecd4332c63124c138329b9baf537a35f Angle info SO4
atomtypes.atp Mar 9, 2023 - Molecular simulation scripts for slit nanopores Unknown - 319 B - MD5: 72e5c1347633df250f409482b5c4e2c3 GROMACS ff file
Bond.dat Mar 9, 2023 - Molecular simulation scripts for slit nanopores Fixed Field Text Data - 163 B - MD5: 4d20a756556b7e45629fff3ac09a16e8 Bond info SO4
conf.gro Mar 9, 2023 - Molecular simulation scripts for slit nanopores Unknown - 1.1 MB - MD5: e4e3de1c2fb38e56db2ff1f9c7f64b88 GROMACS configuration file
conf.gro Mar 9, 2023 - Molecular simulation scripts for slit nanopores Unknown - 1.2 MB - MD5: 513eff91bb107bd3a801bc7563e49f60 GROMACS configuration file

tip4peps.itp

Mar 13, 2023 - Scripts for "Assessing the validity of NMR relaxation rates obtained from coarse-grained simulations"

application/vnd.shana.informed.formtemplate - 933 B -

GROMACS force field file

visco.mdp

Mar 13, 2023 - Scripts for "Assessing the validity of NMR relaxation rates obtained from coarse-grained simulations"

Unknown - 2.7 KB -

GROMACS input file

viscosity_PEG_H2O_all_atom.sh

Mar 13, 2023 - Scripts for "Assessing the validity of NMR relaxation rates obtained from coarse-grained simulations"

Shell Script - 542 B -

Bash script to execute viscosity measurement in GROMACS

waterPEGmixture.ipynb

Mar 13, 2023 - Scripts for "Assessing the validity of NMR relaxation rates obtained from coarse-grained simulations"

Jupyter Notebook - 23.6 KB -

Jupyter notebook to create a PEG mixturre

Molecular simulation scripts for slit nanopores

Mar 9, 2023 - NMR investigation of water confined by salt interface

Gravelle, Simon; Holm, Christian; Schlaich, Alexander, 2023, "Molecular simulation scripts for slit nanopores", https://doi.org/10.18419/DARUS-3180, DaRUS, V1

GROMACS molecular simulation input files for slit nanopores made of NaCl and Na2SO4 solid walls, and filled with respectively NaCl and Na2SO4 solutions. Initial configuration with a given salt concentration can be generated using the Python script ConfigurationGenerator.py, and successive GROMACS runs can be performed by running the runall.sh Bash...

Angle.dat

Mar 9, 2023 - Molecular simulation scripts for slit nanopores

Fixed Field Text Data - 321 B -

Angle info SO4

atomtypes.atp

Mar 9, 2023 - Molecular simulation scripts for slit nanopores

Unknown - 319 B -

GROMACS ff file

Bond.dat

Mar 9, 2023 - Molecular simulation scripts for slit nanopores

Fixed Field Text Data - 163 B -

Bond info SO4

conf.gro

Mar 9, 2023 - Molecular simulation scripts for slit nanopores

Unknown - 1.1 MB -

GROMACS configuration file

conf.gro

Mar 9, 2023 - Molecular simulation scripts for slit nanopores

Unknown - 1.2 MB -

GROMACS configuration file

Add Data

Share Dataverse

Link Dataverse

Reset Modifications