Dear Sir/madam, I have a ligand molecule for which I generated the topology file using Prodrg software. As the charges and groupings provided by Prodrg are not much reliable. I need to assign correct charges and groupings for my ligand. I had referred the article "Practical considerations for building GROMOS-compatible small-molecule topologies". I could assign charges and groupings for most of the molecule except for the heterocyclic structures and sulfur atom in ring. Please help me out...Thanks in advance..
Regards, Archana
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