Manually remove intermolecular bonds in GFN-FF topol

[bliQuanMol]

Hi developers,

I am doing calculations for a nonbonded complex between molecules A and B. I wonder what would be an appropriate way to remove any intermolecular bonds between A and B in the GFN-FF topology. Should I modify the gfnff_adjacency file or something else?

Thanks!

[TimoSommer]

I second this question and would like to expand it a little. Is there any way to provide an adjacency matrix for the topology module? In many applications, molecules are given as SMILES or mol2 files, such that the exact adjacency of the initial molecule is known. It would be nice to be able to provide this to reduce possible errors from an erroneously computed adjacency.