Technical Report: SPIDAL Summer REU 2021 Upgrading MDPOW and Adding Analysis Functionality

Lescoulie, Alia

doi:10.6084/m9.figshare.17156018.v1

Technical Report: SPIDAL Summer REU 2021 Upgrading MDPOW and Adding Analysis Functionality

preprint

posted on 2021-12-09, 22:08 authored by Alia LescoulieAlia Lescoulie

MDPOW is an open source Python library for calculating water-octanol and water-cyclohexane partition coefficients. During the REU MDPOW was upgraded to support Python 3. Additionally a collection of an analysis submodule was developed simplifying the process of studying simulations.