Thanks a lot, Christoph. -Souvik
On Monday, 2 December 2019 17:36:35 UTC+8, Souvik Chakraborty 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? > > 2. Is there any alternative way/structure-based method to coarse-grain > crystalline phase? > > 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/1e616ab7-2f28-4bb6-850f-2b3e2b6d4b52%40googlegroups.com.
