Dear VOTCA users, I obtained bond potential using Boltzmann Inversion and then extrapolated the potential using csg_resample.
The obtained bond potential is saved as bondpot.png and the extrapolated potential is saved as Extrapolated.png in the attachment. As you see in the low r, the extrapolated bond potential is going to the negative. I do not think that the potential is going to negative like this in the lower r value. In the obtained potential (bondpot.png), the minimum is around 0.42 nm. Do I need to fix this potential or do I miss something to do right extrapolation? Best regards, Changwoon Jang, -- 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. For more options, visit https://groups.google.com/d/optout.
