On Tue, Jun 16, 2020 at 12:27 AM Souvik Chakraborty <[email protected]> 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. > 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 > > > > > -- > 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 > <https://groups.google.com/d/msgid/votca/c8a3d815-2cfc-4c0f-95b9-b250495ad9cdo%40googlegroups.com?utm_medium=email&utm_source=footer> > . > -- Christoph Junghans Web: http://www.compphys.de -- 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/CAHG27e7xJYO2G7ZoUaa2vReBE%2B76JTHK8GEQQD5A0N3QduEaKg%40mail.gmail.com.
