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Contents
Index
The
gbsa
module: implicit solvation
The
gbsa
module provides methods for scoring models with GB/SA implicit solvation. This is primarily used by the
DOPELoopModel()
class.
Born radii are calculated using the mAGB method [
Gallicchio & Levy, 2004
].
Subsections
gbsa.Scorer() — create a new scorer to evaluate GB/SA energies
