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/c8a3d815-2cfc-4c0f-95b9-b250495ad9cdo%40googlegroups.com.
bond1.dist.tgt
Description: Binary data
bond2.dist.tgt
Description: Binary data
cg-ibi.xml
Description: XML document
settings.xml
Description: XML document
