Dear All: How are you.
Sorry to bother you. I am trying do use gromacs to do MD on a protein- ligand complex. I am following Dr. Kerrigan's tutorial on simulation of protein-ligand complex. Here I have a question about the topology of ligandgenerated by prodrg. And when I run pdb2gmx on my protein(with gmx force field), I noticed hydrogens were added to benzene rings. But when I look at the itp file and pdb file with polar H generated by prodrg, I noticed there are no hydrogens added to benzene ring of my ligand. I am just wondering if this will affect the simulation, and what I should do. Thank you so much for your help. Best Regards, mao
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