2016-05-02 10:48 GMT-06:00 Chang Woon Jang <[email protected]>: > 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? The original potential looks great. It seems to me that a simple convert using: $ csg_call convert_potential gromacs table.pot table.xvg should do it?
Can you shared that original potential with us? (the pot file not the png or xvg) Can you explain a bit more in detail what you did to extrapolate the potential? Thanks, Christoph > > > > 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. -- Christoph Junghans Web: http://www.compphys.de -- 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.
