ddsolvation / ddX

Fast continuum solvation based on domain decomposition
https://ddsolvation.github.io/ddX/
GNU Lesser General Public License v3.0
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Fixed a problem of ddLPB for solute distributions beyond point charges. #140

Closed mnottoli closed 1 year ago

mnottoli commented 1 year ago

In ddLPB the polarization density is expanded without the 4pi/(2l + 1) factors which characterize ddPCM and ddCOSMO. Before using the density in the same way it is done in ddPCM and ddCOSMO, these factors must be reintroduced.

Previously, the density was scaled by the constant factor 4pi, however, this is good only for solutes which are described by point charges only.