On Thu, Dec 22, 2022 at 1:11 PM Sanjeet Singh <[email protected]> wrote: > > Hello Christoph, > > I am working on a Polymer-Water system and polymer is the bulk entity of my > system. > > I am trying to get the CG non-bonded potential for the Polymer-Water system > using IBI. I have 10 different types of interaction in my system. And IBI is > not able to reproduce the RDF for the Water-Water interaction and > Polymer-Water interaction. I mean it is converging to a certain extent only. > And the CG potential I am getting is unstable, especially for the Water-Water > interaction. I am working on this, but not able to figure this out. > > I am hereby attaching the settings.xml file. Bead4 corresponds to water. > Bead1 and Bead3 correspond to the terminal bead of the polymer. Bead2 > corresponds to the internal bead of the polymer. > > Can you please look into this. As far as I can see there is nothing wrong with your settings file. I would try to update the water-water interactions only for a while (~100 iterations). Or if possible scale the system up to have more water molecules in it.
Christoph > > Thank you. > > Sanjeet > > > > > > > > -- > 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/afc6c6cd-941d-4b81-8797-4ac59da3dd86n%40googlegroups.com. -- 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/CAHG27e6j-iVHQmL5YKLUJeWYauBbRA_Bt2Mg0wjge%3D8GsN8j5w%40mail.gmail.com.
