On Sun, Sep 18, 2022 at 2:50 PM Sanjeet Singh <[email protected]> wrote: > > Hi Christoph, > > I have obtained my bonded potential using Boltzmann inversion by applying the > csg_botzmann command. Now, I want to get my non-bonded potential using > Iterative Boltzmann inversion by applying the following command: > > csg_inverse --options settings.xml > > But, I am getting the following error in my inverse.log file: > > Error: > Only 2 points are valid after Boltzmann inversion from file 'A-B.dist.tgt', > please check if your distribution is a valid dist. > > At first, I thought that this error might be due to the short simulation run. > Therefore, I extended my run, and now I have a 15ns trajectory and out of > this the last 10 ns are used for the sampling purpose. > > Can you please suggest some ways to correct this error? I think the <min> for the interaction is too low and hence VOTCA is picking up some noise at the beginning of the distribution. Alternatively, you can look into A-B.dist.tgt and look at the points marked with "I" (as in in-range) and then make sure your distribution begins with more than 2 points with "i".
Christoph > > Thank you. > > Sanjeet Kumar Singh > > > -- > Join us on Slack: https://join.slack.com/t/votca/signup > --- > 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 view this discussion on the web visit > https://groups.google.com/d/msgid/votca/994f273e-1e66-4da8-92a3-f44a9b0b7e31n%40googlegroups.com. -- Christoph Junghans Web: http://www.compphys.de -- Join us on Slack: https://join.slack.com/t/votca/signup --- 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 view this discussion on the web visit https://groups.google.com/d/msgid/votca/CAHG27e5rHPxeWF8QaZUKKt_dC8z%3DCAQqNdXkH8mXGwz%2By_5_dQ%40mail.gmail.com.
