membed is apparently broken - Redmine #1998
Erik told me this is broken, but I have no details, have never used it and plenty of core things still left untested.
This is surely a feature for the post-2016 discussions “ok, who are the maintainers, and what plan can we have for making sure it is tested in an ongoing way?” because if nobody is keen to do the work, then we aren’t going to have the feature.
(from redmine: issue id 1998, created on 2016-06-28 by mark.j.abraham, closed on 2016-07-11)
- Relations:
- relates #1971 (closed)
- Changesets:
- Revision 98d6c26b by Erik Lindahl on 2016-07-11T14:50:12Z:
Fix membed with partial revert of 29943f
The membrane embedding algorithm must be initialized before
we call init_forcerec(), so it cannot trivially be moved into
do_md(). This has to be cleaned up anyway for release-2017
since we will remove the group scheme be then, but for now
this fix will allow us have the method working in release-2016.
Fixes #1998.
Change-Id: I8e16a67b8df16999793649d79eebca051b8b474f
- Uploads:
- conf.gro input structure
- grompp.mdp mdp file
- topol.top topology, needs also hex.itp
- hex.itp hexane topology
- membed.dat file with membed options