Enable AWH periodicity for pull-geometry=direction - Redmine #2946
Archive from user: Semen Yesylevskyy
Since “period” keyword is now removed from awh it is not clear for the
user how to define the periodic awh coordinate. Intuitively one may try
direction-periodic, but again, this geometry is now not supported. The
grompp also reports nothing about detecting periodicity in awh
coordinates, so it is absolutely obscure for the user what is going on
under the hood.
I can’t figure out myself how to enable peridicity and suspect that
other users will encounter exactly the same problem.
(from redmine: issue id 2946, created on 2019-05-09 by gmxdefault, closed on 2019-06-11)
- Changesets:
- Revision 11be00e4 by Berk Hess on 2019-06-11T07:20:56Z:
Allow AWH geometry 'direction' to be periodic
When an AWH dimension with pull geometry 'direction' has an interval
length (nearly) matching the periodic unit cell dimension, it is now
made periodic.
Fixes #2946
Change-Id: I9a09b8eb7464e04bd3d72059324bceb590e531f5- Revision 14daed33 by Berk Hess on 2019-11-26T07:47:34Z:
Fix issues with AWH with periodic pulling
Removed fatal error with AWH with periodic pull-geometry 'direction'
when the distance was within 2% of half the box size.
Changed an assertion failure when the AWH interval was larger than
the box size to a fatal error.
Clarified the documentation for pull geometry 'direction-periodic'.
Refs #2946
Change-Id: I447a9a490a5883139afc268fd367b8b249591fbc- Uploads: