Hi, I have been trying to perform IBI on a PEG oligomer (6 monomers). I have used only one bead type for each monomer. This degrees of freedom of my cg system are one bond type , one angle type, one dihedral type and one nonbonded interaction. I have generated a sufficiently long trajectory in order to obtain smooth distributions. However, my iterations always stop at the 1st step, with gromacs failing after a bond gets out of range. The tabulated bond potential generated by VOTCA seems very shallow compared to what I would expect from the inversion of the target distribution. Is there a possibility that something is not computed properly. Please find attached the corresponding plots. (The units in the plots correspond to x [nm] y [ kJ/mol]). Any help would be much appreciated.
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