On Mon, Dec 2, 2019 at 2:36 AM Souvik Chakraborty <[email protected]> wrote: > > Dear Christoph, > > I am trying to implement IBI for a crystalline phase coarse-grained from an > equillibrated united-atom model. So, the target rdf has a long-range order > (attached). > > Before doing IBI step, I am trying to simulate the system with the tabulated > potentials generated from target distributions. By doing so, I could see the > crystal phase is completely destroyed (initial and final snaps are attached). > > > My query to you: > > 1. Do the underlying physics of IBI hold for crystalline phase? Or it is only > applicable to amorphous liquids? IBI works best for liquids, but sometimes people get lucky for crystalline phases, too. It is really system-specific.
> > 2. Is there any alternative way/structure-based method to coarse-grain > crystalline phase? You could try IMC, RE or the optimizer strategy. Alternatively, you might want to start IBI with an initial guess for the potential, which support the crystalline phase, i.e having local minima at the crystal equilibrium distances. Christoph > > Please shed light. > > Thanks in advance! > > Kind Regards, > Souvik > > > PS. > I also tried IBI step, but it shows errors due to high force generated > between the atoms. > > -- > 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/024ccb01-b7ed-493e-a873-5bcd75b0c4a5%40googlegroups.com. -- Christoph Junghans Web: http://www.compphys.de -- 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/CAHG27e49r4XjCdHpNckF9hHYjwAXTBB-4sg7vN6%2BJ%2BTqo%3DgsjQ%40mail.gmail.com.
