Comments (2)
I've also tried --frag=yes
but it didn't affect anything
from geometric.
The "disconnection" of fragments is done by using a different residue ID for each fragment you don't want bonded. Could you try it?
The CONECT records are not used in the coordinate system that geomeTRIC builds. I understand this can be confusing, and the default behavior could be changed such that if CONECT records are present, geomeTRIC will use them and not attempt to build its own set of bonds. However, I understand there are also situations where CONECT records are used to specify only a portion of bonds in the system (corresponding to a ligand, for example), so I'm not sure if this is a universally useful design. Another option would be to print a warning that CONECT records are not used in internal coordinate construction.
from geometric.
Related Issues (20)
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from geometric.