GROMACS development

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...

03/05/2020

11:00 AM GROMACS Revision 5c8a0229: Add function calls to MdModules to sign up for notifications

Allow MdModules to sign up to notifications after they know their own
options. This makes it possible that modules on...

10:59 AM GROMACS Revision 64eb67be: Split off implementation details of MdModuleNotification

For better readability and testing, moved the MdModuleNotification and
MdModulesNotifier into separate files, hiding ...

03/04/2020

11:08 AM GROMACS Revision db07ad71: Save excluded non-bonded interactions in .tpr file

The intermolecularExclusionGroup of the molecular topology (mtop) has
not been saved in the tpr file before, which le...

10:37 AM GROMACS Revision 4c4360a8: Add classhelper macro to forbid copy, move and any assigment

The current macro only deletes the copying and copy-assignemnt, but for
most cases also the move equivalent of these ...