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? 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.
