Thin Film Water on NaCl(100)

Molecular dynamics input script, raw data, and video of thin water film at the NaCl surface.

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1 to 10 of 29 Results

angle.dat Mar 25, 2022 - Molecular simulation scripts for thin film water on NaCl surface Fixed Field Text Data - 10 B - MD5: 61052a1b1a3d5657e764bd77645f7fd9 Angle parameter water molecule
bond.dat Mar 25, 2022 - Molecular simulation scripts for thin film water on NaCl surface Fixed Field Text Data - 16 B - MD5: b6c47007e182c110962fcecc97b2ee89 Bond parameter water molecule
equilibration.mdp Mar 25, 2022 - Molecular simulation scripts for thin film water on NaCl surface Unknown - 555 B - MD5: afe778bb7b6365a671d12721af78b8ed GROMACS input file for the equilibration step.
forcefield.itp Mar 25, 2022 - Molecular simulation scripts for thin film water on NaCl surface application/vnd.shana.informed.formtemplate - 600 B - MD5: fb4437678186a53ae7de2a4d08d50974 Force field parameter file.
ForGROMACS.ipynb Mar 25, 2022 - Molecular simulation scripts for thin film water on NaCl surface Jupyter Notebook - 9.6 KB - MD5: 95d54368fb0e46828e822a733a72c2d3 Python notebook for generating initial GROMACS configuration files.
ForGROMACS.py Mar 25, 2022 - Molecular simulation scripts for thin film water on NaCl surface Python Source Code - 5.5 KB - MD5: 71380a3b02cbf1ffb0ef83c9b72f0632 Python script for generating initial GROMACS configuration files.
ForLAMMPS.ipynb Mar 25, 2022 - Molecular simulation scripts for thin film water on NaCl surface Jupyter Notebook - 8.5 KB - MD5: 3a1181d5d5a678467be006b7e66777fd Python notebook for generating initial LAMMPS configuration files.
ForLAMMPS.py Mar 25, 2022 - Molecular simulation scripts for thin film water on NaCl surface Python Source Code - 5.0 KB - MD5: f20f3bc50aa945af7e4b97de28c05196 Python script for generating initial LAMMPS configuration files.
H2OTip4p.txt Mar 25, 2022 - Molecular simulation scripts for thin film water on NaCl surface Plain Text - 437 B - MD5: a47aea84fc1560d71aaf19034190de8e Water molecule configuration file.
input.GCMC.lammps Mar 25, 2022 - Molecular simulation scripts for thin film water on NaCl surface Unknown - 1.6 KB - MD5: 3750c0298695d0a2351d00069367669f LAMMPS input script for GCMC step.

angle.dat

Mar 25, 2022 - Molecular simulation scripts for thin film water on NaCl surface

Fixed Field Text Data - 10 B -

Angle parameter water molecule

bond.dat

Mar 25, 2022 - Molecular simulation scripts for thin film water on NaCl surface

Fixed Field Text Data - 16 B -

Bond parameter water molecule

equilibration.mdp

Mar 25, 2022 - Molecular simulation scripts for thin film water on NaCl surface

Unknown - 555 B -

GROMACS input file for the equilibration step.

forcefield.itp

Mar 25, 2022 - Molecular simulation scripts for thin film water on NaCl surface

application/vnd.shana.informed.formtemplate - 600 B -

Force field parameter file.

ForGROMACS.ipynb

Mar 25, 2022 - Molecular simulation scripts for thin film water on NaCl surface

Jupyter Notebook - 9.6 KB -

Python notebook for generating initial GROMACS configuration files.

ForGROMACS.py

Mar 25, 2022 - Molecular simulation scripts for thin film water on NaCl surface

Python Source Code - 5.5 KB -

Python script for generating initial GROMACS configuration files.

ForLAMMPS.ipynb

Mar 25, 2022 - Molecular simulation scripts for thin film water on NaCl surface

Jupyter Notebook - 8.5 KB -

Python notebook for generating initial LAMMPS configuration files.

ForLAMMPS.py

Mar 25, 2022 - Molecular simulation scripts for thin film water on NaCl surface

Python Source Code - 5.0 KB -

Python script for generating initial LAMMPS configuration files.

H2OTip4p.txt

Mar 25, 2022 - Molecular simulation scripts for thin film water on NaCl surface

Plain Text - 437 B -

Water molecule configuration file.

input.GCMC.lammps

Mar 25, 2022 - Molecular simulation scripts for thin film water on NaCl surface

Unknown - 1.6 KB -

LAMMPS input script for GCMC step.

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