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

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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.

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National Science Foundation ACI-1443054

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    alchemical computer simulation methodBiological PhysicsComputational Physics

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    CC BY 4.0

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