It is well-known that preparing the files for molecular dynamic (MD) simulation of protein-ligand complex is a tedious process, which includes preparing ligand topology, solvation, adding ions, energy minimization, equilibration, and so on. Could I simplify the file preparation for 100-ns gromacs MD run of one protein-ligand complex with unigbsa?
It is well-known that preparing the files for molecular dynamic (MD) simulation of protein-ligand complex is a tedious process, which includes preparing ligand topology, solvation, adding ions, energy minimization, equilibration, and so on. Could I simplify the file preparation for 100-ns gromacs MD run of one protein-ligand complex with unigbsa?