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(parent: 0f74f8a) | patch
Fix mass perturbation to dH/dlambda
authorBerk Hess <hess@kth.se>
Thu, 25 Feb 2021 21:16:31 +0000 (22:16 +0100)
committerPaul Bauer <paul.bauer.q@gmail.com>
Mon, 1 Mar 2021 11:37:53 +0000 (12:37 +0100)
commitcf9ba2a754dd74bacf3958f7874213cda9a2ec66
treeeee2affe0dd8d803554d722e5d4a839d5fcca4d4tree | snapshot
parent0f74f8a2ddc89aa3e0b37928900e2d9c30438ef7commit | diff
Fix mass perturbation to dH/dlambda

The contribution for perturbed mass was missing in dH/dlambda.
Note that this was present in the foreign energy differences
used for the Bennett acceptance ratio method.

Also updated the incorrect reference data for tests.

Fixes #3943
docs/release-notes/2021/2021.1.rst diff | blob | history
src/gromacs/mdlib/enerdata_utils.cpp diff | blob | history
src/programs/mdrun/tests/refdata/FreeEnergyCalculationsAreEquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_d.xml diff | blob | history
src/programs/mdrun/tests/refdata/FreeEnergyCalculationsAreEquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_position_restraints_d.xml diff | blob | history
src/programs/mdrun/tests/refdata/FreeEnergyCalculationsAreEquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_position_restraints_s.xml diff | blob | history
src/programs/mdrun/tests/refdata/FreeEnergyCalculationsAreEquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_s.xml diff | blob | history
src/programs/mdrun/tests/refdata/FreeEnergyCalculationsAreEquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_transformAtoB_d.xml diff | blob | history
src/programs/mdrun/tests/refdata/FreeEnergyCalculationsAreEquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_transformAtoB_s.xml diff | blob | history
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