smarter box-size checking with the pull code - Redmine #1962
Archive from user: Chris Neale
src/gromacs/pulling/pull.c on line 520 in gromacs v5.1.2 has a check that the distance between pull groups not get larger than 0.49 times the box size. It would be nice if this check were a little smarter given the mdp options. For example, if pulling is only along z, then a system with large z but relatively small x and y might fail this test when there is no good reason for the run to be stopped. The change would be in the max_pull_distance2() function also in pull.c
(from redmine: issue id 1962, created on 2016-05-16 by gmxdefault, closed on 2016-07-07)
- Changesets:
- Revision 3dfdadb8 by Berk Hess on 2016-07-07T10:04:57Z:
Relax pull PBC check
The check in the pull code for COM distances close to half the box
was to strict for directional pulling. Now dimensions orthogonal
to the pull vector are no longer checked. The check was actually
not strict enough for directional pulling along x or y in triclinic
units cells, but that is a corner case.
Furthermore, the direction-periodic hint is now only printed with
geometry direction.
Added tests for the maximum pull distance calcuation.
Fixes #1962.
Change-Id: I8e389ba3f0490ca67586fd10bdc9d71d9957ab45