Data for paper titled as "Nanoconfinement and interface effects on calcium phosphate aggregation within 2D nanochannel: Insights from deep learning molecular dynamics"

This Zenodo deposit contains essential files including CP2K input files, DeePMD-kit frozen models, LAMMPS MD input files, typical analysis python scripts for simulations of CaPs aggregation in bulk and graphene-confined aqueous solution (2 nm spacing). All carbon atoms should be fixed through all MD simulations when using this model, following classical MD simulation for equilibration. Such models were used in our MD simulations, which was published in the Journal of Physical Chemistry B (T. Xia, Yi, HB. Yi et al. Nanoconfinement and Interface Effects on Calcium Phosphate Aggregation within a 2D Nanochannel: Insights from Deep-LearningMolecular Dynamics, J. Phys. Chem. B 2025, 129, 10417−10428. https://doi.org/10.1021/acs.jpcb.5c04375).