Freezing does not work with constraints - Redmine #2542
Archive from user: Semen Yesylevskyy
Freezing stopped working in version 2018.1!
This is rather critical bug - it is impossible to use frozen groups in
this version.
To reproduce:
In attached system SOL residue #1 is frozen completely. If this is run
with Gromacs 5.1.2 it stays frozen as expected. In 2018.1 frozen
molecule moves freely.
(from redmine: issue id 2542, created on 2018-06-04 by gmxdefault, closed on 2018-06-12)
- Changesets:
- Revision f0bcda84 by Berk Hess on 2018-06-12T07:20:57Z:
Remove constraint v correction for frozen atoms
The optimized update routines no longer set the velocities of frozen
dimensions to zero, but the constraint code would still correct
the velocities of frozen dimensions.
Note that the COM correction can still modify velocities of frozen
dimensions, but this is a negligible effect unless there are
systematic COM forces.
Fixes #2542
Change-Id: I4770d9bd7991a021ce173f219eb7310a91eaf10e- Revision 1645a388 by Berk Hess on 2018-06-12T07:21:51Z:
Avoid COM removal moving frozen atoms
Fixes #2551
Refs #2542
Change-Id: Ifd7523661248594cce7329dfd86e814b78c9c32c