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(parent: a6dc459) | patch
Fix kinetic energy and temperatures reporting
authorPascal Merz <pascal.merz@me.com>
Wed, 2 Dec 2020 07:37:43 +0000 (00:37 -0700)
committerPascal Merz <pascal.merz@me.com>
Wed, 2 Dec 2020 07:46:32 +0000 (00:46 -0700)
commit8e27c9b954709dafc870fbe594fa7a8ea5d08d61
tree05f3a9a60f97cc238a157c0d10198c9464b5f8cetree | snapshot
parenta6dc459bdbbfe80022d8f36643d68b22226df5bbcommit | diff
Fix kinetic energy and temperatures reporting

Fixes the reporting of kinetic energy and temperatures, which is
(very slightly) off in md-vv with Trotter NPT (Nose-Hoover & MTTK)
in the legacy code path.

Closes #3832
docs/release-notes/2020/2020.5.rst diff | blob | history
src/gromacs/mdrun/md.cpp diff | blob | history
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