Test User
Activity
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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