Feature #2643
mdp options and/or docs for anisotropic aspects of implementations
Status:
New
Priority:
Low
Assignee:
-
Category:
core library
Target version:
-
Difficulty:
uncategorized
Description
By long convention, GROMACS expects membranes to be oriented so that the Z-axis is the surface normal. We have some other places of more-or-less surprising anisotropy (DD decomposition works best if the x and y dimensions are not much longer than the z dimension, some analysis tools partition the cell into boxes along axes).
At https://gerrit.gromacs.org/#/c/8314/3/src/gromacs/mdlib/mdebin.cpp we thought perhaps an .mdp option that declares this could be useful, although for now we would only implement e.g. the z option. At least then it is easier for the user to see that their choices are not free.
History
#1 Updated by Mark Abraham almost 2 years ago
- Category set to core library
- Priority changed from Normal to Low
#2 Updated by Berk Hess almost 2 years ago
An mdp option could be Z by default, but also have options X, Y and none.