input_cores:
- incl3.xyz:
guess_bonds: False
input_ligands:
- CCCC(=O)O
optional:
core:
dirname: core
anchor: Cl
ligand:
dirname: ligand
anchor:
group: "[H]OC(=O)" # Remove H and attach at the mean position of both oxygens
group_idx: [1, 3]
remove: 0
kind: mean
optimize: False
split: False
The program seems to recognize that two oxygens are to be attached (the qd file name is in fact Cl3In1__3_CCCC[=O][O-]@O5O6.xyz) but only one oxygen is actually anchored instead of the "mean" position...
Hi there,
sorry to disturb but we are facing some troubles with the optional.ligand.anchor.mean option.
In particular we are trying to attach the two oxygens of a carboxylic acid to an In atom using the following the incl3.xyz core file:
and input file:
The program seems to recognize that two oxygens are to be attached (the qd file name is in fact Cl3In1__3_CCCC[=O][O-]@O5O6.xyz) but only one oxygen is actually anchored instead of the "mean" position...
can you please have a look at this?
thanks in advance! :)