[gmx-users] Ligand charge assignment
ask.archana at gmail.com
Mon Nov 21 11:28:56 CET 2011
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..
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