BioD PNPI Git Repos - alexxy/gromacs.git/commit

biod.pnpi.spb.ru / alexxy / gromacs.git / commit

author	Berk Hess <hess@kth.se>
	Fri, 10 Sep 2021 07:52:41 +0000 (07:52 +0000)
committer	Berk Hess <hess@kth.se>
	Fri, 10 Sep 2021 07:52:41 +0000 (07:52 +0000)
commit	35de5709a864968144a08bd176f83f0b6c52723f
tree	3ebbde2cb2646850434a5fb20aaa88c201ddd1f4	tree \| snapshot
parent	f59607d9c952f8c065da7037a65b4a9429712f6e	commit \| diff

Compute correct dV/dl when nstcalcenergy % nstdhdl != 0

21 files changed:

docs/release-notes/2022/major/bugs-fixed.rst		diff \| blob \| history
src/gromacs/mdrun/md.cpp		diff \| blob \| history
src/gromacs/mdrunutility/freeenergy.cpp		diff \| blob \| history
src/programs/mdrun/tests/refdata/FreeEnergyCalculationsAreEquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_coul_d.xml		diff \| blob \| history
src/programs/mdrun/tests/refdata/FreeEnergyCalculationsAreEquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_coul_s.xml		diff \| blob \| history
src/programs/mdrun/tests/refdata/FreeEnergyCalculationsAreEquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_vdw_d.xml		diff \| blob \| history
src/programs/mdrun/tests/refdata/FreeEnergyCalculationsAreEquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_vdw_s.xml		diff \| blob \| history
src/programs/mdrun/tests/refdata/FreeEnergyCalculationsAreEquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_s.xml		diff \| blob \| history
src/programs/mdrun/tests/refdata/FreeEnergyCalculationsAreEquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_expanded_d.xml		diff \| blob \| history
src/programs/mdrun/tests/refdata/FreeEnergyCalculationsAreEquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_expanded_s.xml		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_restraints_d.xml		diff \| blob \| history
src/programs/mdrun/tests/refdata/FreeEnergyCalculationsAreEquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_restraints_s.xml		diff \| blob \| history
src/programs/mdrun/tests/refdata/FreeEnergyCalculationsAreEquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_simtemp_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
src/programs/mdrun/tests/refdata/FreeEnergyCalculationsAreEquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_vdwalone_d.xml		diff \| blob \| history
src/programs/mdrun/tests/refdata/FreeEnergyCalculationsAreEquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_vdwalone_s.xml		diff \| blob \| history

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