[AMBER] Warning: 2 or more molecules (3 and 4) share residue numbers (1003).

From: David Sáez <davidsaez.udec.cl>
Date: Fri, 6 Dec 2019 02:08:38 -0300

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.
AMBER mailing list
Received on Thu Dec 05 2019 - 21:30:02 PST
Custom Search