Dear Users, I am trying to run Protein-Ligand MD simulations using GROMACS. However, i seem to be lost in building correct ligand topologies. I came across an article explaining that the above mentioned softwares can be used to build a ligand topology file that can act as a guide in allocating correct charges and charge groups. Is there anyone who have used them before? If you have, would you kindly help me in finding my way especially in generating .out files using the GaussView.
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