Densityfitting can perform affine transformation before fitting (!372) · Merge requests · GROMACS / GROMACS

Christian Blau requested to merge cblau-densityfitting-can-lineartransform-map into master Jul 10, 2020

All coordinates in the density-guided-simulation group undergo an affine transformation before density-fitting forces on them are evaluated, which allows rotation, transformation and scaling of coordinates.

Resolves part of #3581.

Edited Sep 11, 2020 by Christian Blau

Densityfitting can perform affine transformation before fitting

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