Hi Christianna, Are you using lammps input files, if so what units are you using?
On Sunday, May 12, 2019 at 12:53:13 PM UTC-6, CHRISTINA-ANNA GATSIOU wrote: > > 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. > > Best regards, > Christianna > -- You received this message because you are subscribed to the Google Groups "votca" group. To unsubscribe from this group and stop receiving emails from it, send an email to [email protected]. To post to this group, send email to [email protected]. Visit this group at https://groups.google.com/group/votca. To view this discussion on the web visit https://groups.google.com/d/msgid/votca/d7ba5f01-8df7-4c4b-b54a-733817f4d226%40googlegroups.com. For more options, visit https://groups.google.com/d/optout.
