Propensity of water self-ions at air(oil)-water interfaces revealed by deep potential molecular dynamics with enhanced sampling, Langmuir. arXiv
From DFT to DeePKS to DeePMD | DeePKS Basics
From DFT to DeePKS to DeePMD | DeePKS Toturials
OPES (on-the-fly probability enhanced sampling)
Voronoi CVs for enhanced sampling autoionization and tautomerism
Note: The above web links have Chinese to English translations.
The datasets for training and testing the DP and DC models are uploaded to AIS Square and Zenodo.
The compressed DP model is uploaded to AIS Square and Zenodo.
Requiring the installation of the OPES module. To use additional Voronoi CVs code, put .cpp files into /your_plumed_path/plumed/src/colvar, and then compile plumed, or use the LOAD command directly.
More Voronoi CVs can be utilized for the glycine tautomerism case.
Incorporating lammps and plumed, follow plumed-feedstock to overlay default plumed version.
Incorporating plumed