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(parent: 83fdb62) | patch
Use same matrix for Parrinello-Rahman and Berendsen coordinates scaling
authorArtem Zhmurov <zhmurov@gmail.com>
Tue, 12 Nov 2019 17:33:37 +0000 (18:33 +0100)
committerPaul Bauer <paul.bauer.q@gmail.com>
Mon, 25 Nov 2019 15:46:26 +0000 (16:46 +0100)
commit0efd736db1368466bb2f7c54f567a1128bbdbed8
tree5f846bd87f49099a47f89dad61a9f9c9f6fb92b6tree | snapshot
parent83fdb62180859f0e0e7e96fa5f05c2d5bd853962commit | diff
Use same matrix for Parrinello-Rahman and Berendsen coordinates scaling

Currently, Parrinello-Rahman uses the matrix created in the md.cpp,
whereas it is created when needed internally for the Berendsen.
This commit renames the matrix and make use of it in both barostats.

Change-Id: I66e010a1ed7efbc93c8a2240ccb7b9e174fd7e45
(cherry picked from commit abab855fdceee437c33010ebbe544afe1f88db87)
src/gromacs/mdlib/update.cpp diff | blob | history
src/gromacs/mdlib/update.h diff | blob | history
src/gromacs/mdrun/md.cpp diff | blob | history
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