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(parent: 7ea1936) | patch
Fix nrdf with partial COMM removal
authorBerk Hess <hess@kth.se>
Mon, 2 Mar 2020 10:15:51 +0000 (11:15 +0100)
committerPaul Bauer <paul.bauer.q@gmail.com>
Mon, 2 Mar 2020 18:15:13 +0000 (19:15 +0100)
commitf900fab22d1190f3fc7c6d3f8fdc68b9e488cf27
tree3faa2917021cbdbb87e0621474146ea73f208a26tree | snapshot
parent7ea1936afeacc064ce3f9d3e31ccfd28435ce81fcommit | diff
Fix nrdf with partial COMM removal

In the uncommon case where the center of mass motion is removed for
part of the system but not the whole system, the number of degrees
of freedom for the part without COMM removal would be incorrectly
lowered by 3.

Fixes #3406

Change-Id: I371bcfbbd6cf7ddddccb9234752128239bad356f
docs/release-notes/2020/2020.1.rst diff | blob | history
src/gromacs/gmxpreprocess/readir.cpp diff | blob | history
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