Hi there, I'm working on MOFs ( metal organic frameworks) with gromacs, before starting the simulation, I should introduce my molecule in aminoacids.rtp file, that I did it, my problem is I have 4 repetitive structures (Ligands) and 2 metals, the whole charge of molecule is zero but every one of ligands has -1 charge and the two metals, every one of them has +2 charge, with this explanation, when I want to define one of repetitive ligands in aminoacids.rtp file, it should be -1 to get proper results, but from DFT calculations, when I put the partial charges of every one of atoms, the sum is not -1, at the end I want to know that, first, is it problem? I mean in the other steps of simulation, I get error? or it's not a problem, or if anybody knows that what should I do, please guide me with this problem. -- Gromacs Users mailing list
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