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Part 1: Document Description
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Citation |
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Title: |
Molecular simulation scripts for slit nanopores |
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Identification Number: |
doi:10.18419/darus-3180 |
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Distributor: |
DaRUS |
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Date of Distribution: |
2023-03-09 |
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Version: |
1 |
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Bibliographic Citation: |
Gravelle, Simon; Holm, Christian; Schlaich, Alexander, 2023, "Molecular simulation scripts for slit nanopores", https://doi.org/10.18419/darus-3180, DaRUS, V1 |
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Citation |
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Title: |
Molecular simulation scripts for slit nanopores |
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Identification Number: |
doi:10.18419/darus-3180 |
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Authoring Entity: |
Gravelle, Simon (Universität Stuttgart) |
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Holm, Christian (Universität Stuttgart) |
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Schlaich, Alexander (Universität Stuttgart) |
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Grant Number: |
327154368 - SFB 1313 |
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Grant Number: |
EXC 2075-390740016 |
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Distributor: |
DaRUS |
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Access Authority: |
Gravelle, Simon |
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Access Authority: |
Huber, Frank |
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Depositor: |
Gravelle, Simon |
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Date of Deposit: |
2022-10-05 |
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Holdings Information: |
https://doi.org/10.18419/darus-3180 |
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Study Scope |
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Keywords: |
Chemistry, Computer and Information Science, Physics, Molecular Dynamics Simulation, Sodium Chloride, Sodium Sulfate, GROMACS |
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Abstract: |
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 script. See the <a href="https://darus.uni-stuttgart.de/file.xhtml?fileId=198713">README.md</a> file. |
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Methodology and Processing |
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Sources Statement |
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Data Access |
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Other Study Description Materials |
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Related Publications |
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Citation |
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Title: |
Simon Gravelle, Sabina Haber-Pohlmeier, Carlos Mattea, Siegfried Stapf, Christian Holm and Alexander Schlaich: NMR Investigation of Water in Salt Crusts: Insights from Experiments and Molecular Simulations, ChemRxiv, 2023 |
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Identification Number: |
10.26434/chemrxiv-2023-6dml7 |
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Bibliographic Citation: |
Simon Gravelle, Sabina Haber-Pohlmeier, Carlos Mattea, Siegfried Stapf, Christian Holm and Alexander Schlaich: NMR Investigation of Water in Salt Crusts: Insights from Experiments and Molecular Simulations, ChemRxiv, 2023 |
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Label: |
README.md |
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Notes: |
text/markdown |
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Label: |
atomtypes.atp |
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Text: |
GROMACS ff file |
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Notes: |
application/octet-stream |
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Label: |
ffbonded.itp |
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Text: |
GROMACS ff file |
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Notes: |
application/vnd.shana.informed.formtemplate |
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Label: |
ffnonbonded.itp |
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Text: |
GROMACS ff file |
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Notes: |
application/vnd.shana.informed.formtemplate |
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Label: |
forcefield.itp |
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Text: |
GROMACS ff file |
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Notes: |
application/vnd.shana.informed.formtemplate |
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Label: |
ions.itp |
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Text: |
GROMACS ff file |
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Notes: |
application/vnd.shana.informed.formtemplate |
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Label: |
molecules.rtp |
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Text: |
GROMACS ff file |
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Notes: |
application/octet-stream |
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Label: |
tip4peps.itp |
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Text: |
GROMACS ff file |
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Notes: |
application/vnd.shana.informed.formtemplate |
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Label: |
npt.mdp |
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Text: |
GROMACS input file |
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Notes: |
application/octet-stream |
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Label: |
nvt.mdp |
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Text: |
GROMACS input file |
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Notes: |
application/octet-stream |
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Label: |
prodHR.mdp |
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Text: |
GROMACS input file |
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Notes: |
application/octet-stream |
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Label: |
prodLR.mdp |
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Text: |
GROMACS input file |
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Notes: |
application/octet-stream |
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Label: |
conf.gro |
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Text: |
GROMACS configuration file |
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Notes: |
application/octet-stream |
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Label: |
ConfigurationGenerator.py |
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Text: |
Python script |
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Notes: |
text/x-python |
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Label: |
runall.sh |
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Text: |
Bash script |
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Notes: |
application/x-shellscript |
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Label: |
topol.top |
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Text: |
GROMACS topology file |
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Notes: |
application/octet-stream |
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Label: |
Angle.dat |
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Text: |
Angle info SO4 |
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Notes: |
text/x-fixed-field |
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Label: |
Bond.dat |
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Text: |
Bond info SO4 |
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Notes: |
text/x-fixed-field |
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Label: |
Position.dat |
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Text: |
Position info SO4 |
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Notes: |
text/x-fixed-field |
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Label: |
conf.gro |
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Text: |
GROMACS configuration file |
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Notes: |
application/octet-stream |
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Label: |
ConfigurationGenerator.py |
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Text: |
Python script |
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Notes: |
text/x-python |
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Label: |
runall.sh |
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Text: |
Bash script |
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Notes: |
application/x-shellscript |
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Label: |
topol.top |
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Text: |
GROMACS topology file |
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Notes: |
application/octet-stream |
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Label: |
Position.dat |
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Text: |
NaCl wall positions |
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Notes: |
text/x-fixed-field |