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(parent: 351ae07) | 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>
Wed, 13 Nov 2019 12:10:46 +0000 (13:10 +0100)
commitabab855fdceee437c33010ebbe544afe1f88db87
tree8f1f7c75f7bef7c989315e01729e3acaa9a74514tree | snapshot
parent351ae077f93bafcaef81bcb9210e7040c03d7bd9commit | 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
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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