Multidir AWH simulations require the same box sizes - Redmine #2923
Archive from user: Semen Yesylevskyy
I’m not sure if this is a bug or a requirement of the AWH code but it
seems to be not logical. If one do AWH simulations with shared bias and
-multidir option it is natural to use several systems with different
initial values of reaction coordinate to speed up convergence. Typically
such systems are generated by placing the ligand in different distances
of pulling it through the reaction coordinate in auxiliary simulation
prior to AWH run. It is natural that such initial systems would have
different box sized if generated from NPT simulation.
However, if different tpr files in multidir setup have different box
sized the error is emitted:
Error in user input:
Shared AWH bias 1 has different grid sizes in different simulations
This error appears even if the reaction coordinate does not span the
whole box. In the course of AWH run different simulations proceed
normally in NPT ensemble which means that different box sized are well
tolerated in fact.
This seems to be a bug or at lest an unexpected behavior.
(from redmine: issue id 2923, created on 2019-04-10 by gmxdefault, closed on 2019-04-15)
- Changesets:
- Revision 793d6266 by Berk Hess on 2019-04-15T10:48:26Z:
Disallow pull geometry direction-periodic with AWH
Fixes #2923
Change-Id: Ic309a5598c69e82824d80270466a2de7b00e7d41