Problem with bond distribution mismatch in IBI step

[Souvik Chakraborty]

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

[Christoph Junghans]

Well, if the distribution for bond2 goes to zero for r=0.35 hence there is the kink in the new potential, that makes sense.

You first have to figure out why the distribution for bond2 is so different from your target. Once the ranges overlap the kinks will go away.

My guess is that you labeled the atom wrong or there is a typo in the bond definitions.

The only way to debug this is to long check the pairs, e.g. by commenting out the first half and then the second half etc.

Christoph

 

Please help.

Thanks in advance.

Regards,

Souvik

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Christoph Junghans
Web: http://www.compphys.de

[Souvik Chakraborty]

Thanks Christoph for reply. I will check again from scratch.

Regards,

Souvik