# Reverse Monte Carlo modeling of liquid water with the explicit use of the SPC/E interatomic potential

## TL;DR

This study applies Reverse Monte Carlo modeling to liquid water using neutron and X-ray data, incorporating the SPC/E interatomic potential, and finds that relaxing molecular rigidity improves data fit and reveals structural features consistent with experiments.

## Contribution

It introduces the explicit use of the SPC/E interatomic potential in RMC modeling of water, enhancing the accuracy of structural representations.

## Key findings

- Relaxing molecular rigidity improves fit to diffraction data
- Water molecules exhibit regular shapes and straight hydrogen bonds in models
- Explicit potentials are valuable for future water structure modeling

## Abstract

Reverse Monte Carlo modeling of liquid water, based on one neutron and one X-ray diffraction data set, applying also the most popular interatomic potential for water, SPC/E, has been performed. The strictly rigid geometry of SPC/E water molecules had to be loosened somewhat, in order to be able to produce a good fit to both sets of experimental data. In the final particle configurations, regularly shaped water molecules and straight hydrogen bonding angles were found to be consistent with diffraction results. It has been demonstrated that explicit use of interatomic potentials in RMC has a role to play in future structural modeling of water and aqueous solutions.