Data for "Interface-Induced Concentration Enhancement in Glycine Solutions Investigated Using Surface Plasmon Resonance Spectroscopy and Molecular Dynamics Simulations"

DATASET FOR LAMMPS SIMULATIONS

Simulations were performed using LAMMPS version 22 July 2025.

The four folders contain LAMMPS files for the four films studied in
the manuscript, labelled 2nm, 4nm, 8nm and 12nm. The name is for notation only and the precise film thicknesses are given in the
manuscript.

To unzip and unarchive the files type
gunzip *nm_files.tar.gz
tar xf *nm_files.tar

In each folder you can find the following files:
glycine.molecule
SPCE.molecule
build.in
minimise.in
data*.build
data*.minimise
run*.in
restart*.in
trj*.lammpstrj

To setup the system we ran
1) lmp -in build.in
This step inserts glycine and water molecules (using the files
glycine.molecule and SPCE.molecule) into a box. It produces
the data.build file (given for the 2nm film) read by the next step.

2) lmp -in minimise.in
This step places the box into a larger box with a wall potential on
one side. It performs an energy minimisation, and outputs the file
data.minimise.

3) lmp -in run-*.in
This reads data.minimise and runs an NVT simulation. It outputs a
restart file, read by a restart simulation.
Note that the * here refers to the number of glycine molecules, so
each film has a different name for this file.

4) lmp -in restart-*.in
This reads the restart file from step 3), and continutes the NVT
simulation. It outputs further restart files.
Similarly to step 3), the * here refers to the number of glycine
molecules, so each film has a different name for this file.

The simulations produced a series of trajectory files, based on the
number of restarted simulations, labelled as trj-1*, trj-2* and
trj-3*, etc.