editconf not updating atom names correctly
If you select a subset of atoms using editconf, atom names are not correctly propagated into the output coordinate file. It appears that it simply copies directly over from the input file in the same numerical order i.e. source file is C1 C2 C3 C4 .... and the filtered file is expected to be C10 C11 C12 C13 ... but it is still labelled as C1 C2 C3 C4.... And it makes no difference what the selected group is, how it is selected, whether from the default groups generated without an index file, or if the groups are from an index file, the atom names are not propagated correctly in any permutation I have tried. All other information such as atom number and coordinates are transferred correctly, it is the atom name that is not updated correctly.
Works correctly with 2016.3
Fix gro file output with index groups
The bug was found with editconf, but the issue was present in writing
of any gro file for which index groups were used (not just index
groups supplied by the user).
#4 Updated by Mark Abraham about 2 months ago
- Status changed from Accepted to Fix uploaded