Huge box dimensions in gro files - Redmine #3176
Archive from user: Philip Loche
The specifications for the gro format state that the box dimensions of a gro file are space separated. However, for huge box lengths there are no spaces between the box vectors anymore.
gmx solvate -box 1 1 1
gmx editconf -f out.gro -box 40000 40000 40000
produces a file with the box line: 40000.0000040000.0000040000.00000
http://manual.gromacs.org/current/reference-manual/file-formats.html?#gro
(from redmine: issue id 3176, created on 2019-10-23 by gmxdefault, closed on 2019-11-13)
- Changesets:
- Revision 0a698f15 by Berk Hess on 2019-11-07T15:36:44Z:
Fix .gro large box writing
Contrary to the format specification in the manual, the box components
in the .gro file were not separated by whitespace when components
(except for the first one) were >= 1000 or <= -100. Now a space is
always printed. This might not match the original GROMOS format,
but most codes reading .gro file assume space separation.
Note formatting of boxes that did have spacing is not changed.
Fixes #3176
Change-Id: I8cfcde98b46550b16b9f6bc299dc0b67454b2437