Dear Amber community:
If I build a .lib file for a FeS cluster using only charges, is it
mandatory to include bonds between atoms to make the set connected?
Once created the global topology of my system, I am getting a warning from
CPPTRAJ saying that multiple molecules share the same residue number (the
cluster is a unique residue). I think it is happening because I did not
create any bond within the cluster in XLeap, as I only included coulomb
interactions between the constituent atoms...
Thanks in advance.
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Received on Thu Dec 05 2019 - 21:30:02 PST
