I am Satheesh, from University of Hyderabad. I have used the MKTOP for Protein-Ligand dynamics for generating the topology file. I have done energy minimization also for protein-ligand complex and during the equilibrium step I got an error that, The sum of the two largest charge group radii (5.054965) is larger than rlist (1.000000) (but I have given in NVT.mdp 1.0 nm) so the error was like that, the charges were taken for the ligand by using mopac PM3 hamiltonian.

So please, can anyone suggest what I should do for charge group radii.

Thank you,

Satheesh.