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Part 1: Document Description
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Citation |
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Title: |
Molecular simulation scripts for bulk solutions |
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Identification Number: |
doi:10.18419/darus-3179 |
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Distributor: |
DaRUS |
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Date of Distribution: |
2023-03-08 |
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Version: |
1 |
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Bibliographic Citation: |
Gravelle, Simon; Holm, Christian; Schlaich, Alexander, 2023, "Molecular simulation scripts for bulk solutions", https://doi.org/10.18419/darus-3179, DaRUS, V1 |
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Citation |
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Title: |
Molecular simulation scripts for bulk solutions |
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Identification Number: |
doi:10.18419/darus-3179 |
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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-3179 |
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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 bulk solutions of NaCl and Na2SO4. Initial configuration with different 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. |
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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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Text: |
README file explaining the content of the dataset |
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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: |
prod.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: |
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 |