Methanol-Adsorbed-TiO2-Interface

Data to reproduce the paper "Methanol at Water–TiO2 Interfaces: Free Energies of Water and Methanol Dissociation"

dp contains the three DPs used for production runs

dp_input contains the input file to train a DP

lammps_input contains the LAMMPS input file to run DPMD

plumed_script contains PLUMED script to run enhanced sampling

qe_input contains Quantum Espresso input files used to generate the training set

raw contains the training set