ddX: Polarizable Continuum Solvation from Small Molecules to Proteins

06 June 2024, Version 2
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

Polarizable continuum solvation models are popular in both, quantum chemistry and in biophysics, though typically with different requirements for the numerical methods. However, the recent trend of multiscale modeling can be expected to blur field-specific differences. In this regard, numerical methods based on domain decomposition (dd) have been demonstrated to be sufficiently flexible to be applied all across these levels of theory while remaining systematically accurate and efficient. In this contribution, we present ddX, an open-source implementation of dd-methods for various solvation models, which features a uniform interface with classical as well as quantum descriptions of the solute, or any hybrid versions thereof. We explain the key concepts of the library design and its API, and demonstrate the use of ddX for integrating into standard chemistry packages. Numerical tests illustrate the performance of ddX and its interfaces.

Keywords

polarizable continuum model
continuum solvation
cosmo
pcm
lpb
Poisson-Boltzmann
domain decomposition
ddX
ddCOSMO
ddPCM
ddLPB

Supplementary weblinks

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