Dear Sir, I am trying to generate the histogram of bonded distribution and convert into the boltzmann inverted potential for single propane which is given in the tutorial. Since, in case of CG propane two bond length is present (A1-B1 and B1-A2) which is mentioned in the propane.xml file and similarly one angle. So, I am not understanding how can I generate distribution of every bond of propane molecule. When I am adding the line in boltzmann.cmds as: hist bond1.dist.ib *:bond1:* hist bond2.dist.ib *:bond2:*, then no plottable bond1.dist.ib/bond2.dist.ib is generating.
My aim is to generate the every bond length histogram Please provide me the suggestions. Thanks & Regards Kankana Bhattacharjee Ph. D. Scholar Department of Chemistry Ashoka University Sonipat, Haryana -- 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/b59d479c-b56a-493d-acb0-e8bc960b1d68n%40googlegroups.com.
