Thanks Christoph for reply. I will check again from scratch. Regards, Souvik
On Tuesday, 16 June 2020 14:27:05 UTC+8, Souvik Chakraborty wrote: > > Hello, > > I am performing IBI on a system with B-(A-A)n-B type of chain which has > two types of bonds: *bond1* (terminal, B-A) and *bond2* (middle, A-A). > > The problem is that the '*new*' distribution for *bond2* (i.e., A-A) is > not at all matching with its target distribution. Rather, it appears that > it converges close to bond1 distribution. > > Please refer to the figure below. The distributions from step_001 are > illustrated here. (similar outcome for further steps ahead also) > > Next, when I examine and compare the *current* and *new* potential for > *bond2* at step_001, I get this: > > The new *bond2* distribution appears to be significantly shifted/changed > from the current one. > > This may be the possible source of the problem. But, I am not sure how to > fix this. > > I attach here the IBI step xml files and target bond distribution files > for your scrutiny. > > Please help. > > Thanks in advance. > > Regards, > Souvik > > > > > -- 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/a2ce8b00-030e-45fc-a6f2-6cd34b446deco%40googlegroups.com.
