Dataset: Small Molecule Propulsion Driven by Solvent Mediated Ultrafast Energy Transfer from Vibrations to Self Translation

This repository contains LAMMPS scripts and Fortran codes used to obtain the results presented in 10.1103/w74r-y5fx. The codes provided are not ready to be run as-is and will require adaptation to work on a specific machine. This repository does not contain any simulation data, it instead includes all the necessary input files to generate it. The version used was LAMMPS 23 Jun 2022 - Update 4 with, at least EXTRA-MOLECULE KSPACE MOLECULE PYTHON RIGID. vibrational_analysis contains the Fortran codes used to compute the Eckart frame of a molecule and perform the vibrational excitation. universal_excitation contains the Fortran codes to perform an generic vibrational kinetic eneregy excitation. aux_vib contains some functionality of vibrational_analysis in a Python package compiled with f2py. common_files contains force fields, molecular topology and equilibration runs used by the rest of the directories. The rest of the directories are either aap for nitromethane simulations using the AAP model or fullsrt using the SRT model (note that in both cases the SRT model is used for NM's intramolecular interactions). After the model is specified it is followed by the specific quantities computed (e.g. force, work, etc.) and followed by nitro and spce. E.g. aap310vacf_nitro_spce contain simulations for the VACF in water with the AAP model at 310K.