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  • Registered on: 07/19/2019
  • Last connection: 07/19/2019

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10/13/2020

09:50 AM GROMACS Revision bea480df: Add missing header in shake to fix mac clang compilation
Missing <cstdlib> fails compilation due to usage of qsort
on mac.
Closes #3730

09/16/2020

09:35 AM GROMACS Revision 1cf9fc88: Extend user docs on affine transformations for densities
Add more extensive information to the reference manual and .mdp option description
in the user-guide.
Fix one docume...

09/07/2020

10:23 PM GROMACS Revision 993f6509: Fix clang-format failure in coordinatetransformation.h
Fixes formatting clang format error.

08/13/2020

09:26 AM GROMACS Revision 6221c3ab: Remove superfluous math utility functions
Remove max_cutoff and gmx_greatest_common_divisor from utilities.h.
max_cutoff was never used
C++17 introduces std:...

07/02/2020

12:58 PM GROMACS Revision 6cca533a: Coordinate transformation on single RVecs
So far, coordinate transforamtions of TranslateAndScale and Scale
classes could only performed on ArrayRefs. This mea...

03/16/2020

04:50 PM GROMACS Revision 1f680e7d: Remove dysfunctional QMMM interface pt4
Clean-up leftover QMMM definitions
Change-Id: I751389f02a111f9a7ccd907fe63c0422df65cc92
04:27 PM GROMACS Revision 566390d0: Remove dysfunctional QMMM interface pt3
Removing QMMM from inputrec
Change-Id: I3873c2bfa97234ebdf25e49f8ed68be221f9f957
10:51 AM GROMACS Revision 75b99213: Remove dysfunctional QMMM interface pt2
Uncoupling from forcerec, deleting unused files.
Change-Id: Id72281a26b8b39b6d2a37f5f8a43330f399ce5aa
10:51 AM GROMACS Revision e67f9e8c: Remove dysfunctional QMMM interface pt1
Removing some of the by now obsolete QMMM functionality to ease
refactoring work on grompp and mtop
Change-Id: I4a97...

03/11/2020

02:00 PM GROMACS Revision 5c318c2f: Amend optional documentation
gmx::compat::optional, or the respective std::optional in C++17
are compelling to over-use in some cases. Added devel...

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