Dear users, I would like to simulate a system that consists of 3 different types of membrane models, peptides (they contain modified amino acid) and small molecule. In this case, I would like to know peptide-peptide, peptide-small molecule, peptide-lipid, and modified amino acid-small molecule interactions. I prepared the system using Charmm-gui tool. How can I set gromacs input mdp file? such as energygps tems. Please, can you suggest and advice me?
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