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Part 1: Document Description
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Citation |
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Title: |
Molecular simulation scripts for thin film water on NaCl surface |
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Identification Number: |
doi:10.18419/darus-2726 |
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Distributor: |
DaRUS |
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Date of Distribution: |
2022-03-25 |
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Version: |
1 |
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Bibliographic Citation: |
Gravelle, Simon, 2022, "Molecular simulation scripts for thin film water on NaCl surface", https://doi.org/10.18419/darus-2726, DaRUS, V1 |
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Citation |
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Title: |
Molecular simulation scripts for thin film water on NaCl surface |
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Identification Number: |
doi:10.18419/darus-2726 |
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Authoring Entity: |
Gravelle, Simon (Universität Stuttgart) |
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Grant Number: |
327154368 |
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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: |
2022-03-18 |
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Holdings Information: |
https://doi.org/10.18419/darus-2726 |
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Study Scope |
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Keywords: |
Chemistry, Computer and Information Science, Physics, Molecular Dynamics Simulation, Sodium Chloride, Water, GROMACS, LAMMPS |
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Abstract: |
LAMMPS and GROMACS molecular simulation input files. The system consists of thin film water confined in a 7 nm NaCl slit pore, and can be generated using the Python scripts in SystemGeneration. The simulation is either equilibrium molecular dynamics (EMD), non equilibrium molecular dynamics (NEMD), or hybrid grand canonical Monte Carlo - equilibrium molecular dynamics (GCMC-MD) |
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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 Studies |
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Gravelle, Simon, 2022, "Movies of thin film water on NaCl(100) surface", <a href="https://doi.org/10.18419/darus-2697">https://doi.org/10.18419/darus-2697</a>, DaRUS |
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<br/>Gravelle, Simon, 2022, "Movies of thin film water on rough NaCl surface", <a href="https://doi.org/10.18419/darus-2770">https://doi.org/10.18419/darus-2770</a>, DaRUS |
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Label: |
forcefield.itp |
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Text: |
Force field parameter file. |
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Notes: |
application/vnd.shana.informed.formtemplate |
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Label: |
ions.itp |
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Text: |
Force field parameter file for the ions. |
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Notes: |
application/vnd.shana.informed.formtemplate |
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Label: |
tip4p_eps.itp |
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Text: |
Force field parameter file for the TIP4P/epsilon water model. |
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Notes: |
application/vnd.shana.informed.formtemplate |
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Label: |
equilibration.mdp |
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Text: |
GROMACS input file for the equilibration step. |
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Notes: |
application/octet-stream |
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Label: |
prod.mdp |
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Text: |
GROMACS input file for the production step. |
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Notes: |
application/octet-stream |
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Label: |
H2OTip4p.txt |
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Text: |
Water molecule configuration file. |
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Notes: |
text/plain |
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Label: |
input.GCMC.lammps |
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Text: |
LAMMPS input script for GCMC step. |
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Notes: |
application/octet-stream |
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Label: |
input.MD.lammps |
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Text: |
LAMMPS input script for MD step. |
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Notes: |
application/octet-stream |
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Label: |
PARM.lammps |
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Text: |
Simulation parameter file. |
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Notes: |
application/octet-stream |
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Label: |
input.lammps |
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Text: |
LAMMPS input file. |
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Notes: |
application/octet-stream |
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Label: |
PARM.lammps |
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Text: |
LAMMPS parameter file. |
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Notes: |
application/octet-stream |
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Label: |
ForGROMACS.ipynb |
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Text: |
Python notebook for generating initial GROMACS configuration files. |
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Notes: |
application/x-ipynb+json |
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Label: |
ForGROMACS.py |
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Text: |
Python script for generating initial GROMACS configuration files. |
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Notes: |
text/x-python |
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Label: |
ForLAMMPS.ipynb |
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Text: |
Python notebook for generating initial LAMMPS configuration files. |
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Notes: |
application/x-ipynb+json |
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Label: |
ForLAMMPS.py |
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Text: |
Python script for generating initial LAMMPS configuration files. |
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Notes: |
text/x-python |
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Label: |
NaClCrystalStructure.dat |
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Text: |
NaCl initial crystal structure |
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Notes: |
text/x-fixed-field |
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Label: |
angle.dat |
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Text: |
Angle parameter water molecule |
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Notes: |
text/x-fixed-field |
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Label: |
bond.dat |
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Text: |
Bond parameter water molecule |
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Notes: |
text/x-fixed-field |
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Label: |
position.dat |
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Text: |
Position parameters water molecule |
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Notes: |
text/x-fixed-field |