Hi, I am trying to coarse grain a mixture with two distinct molecules in a graphene silt confinement, using IBI scheme. I have prepared the setup and run the simulations for 300 iterations using 300ps md simulation in each of them. However, RDF plots of IBI is showing fluctuations in fluid-fluid and wall-fluid RDFs (for wall-fluid RDF, the fluctuations are intense).
I was wondering if this is related to the issue that mentioned in VOTCA paper ( J. Chem. Theory Comput., 2009, 5 (12)<http://pubs.acs.org/doi/abs/10.1021/ct900369w> ) regarding the stability issues of IBI for multicomponent systems. And is this "multicomponent" terminology just for systems with internal degree of freedom or it also includes mixtures of molecules assuming no internal degree of freedom within the molecule? You also mentioned in your paper that the scheme can be stabilized by multiplying the update function, DeltaU, by a factor eta[0..1]. Is there any way to introduce this factor in the script shells for just IBI scheme? Thank you so much in advance. Bests, Hossein -- 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 post to this group, send email to [email protected]. Visit this group at http://groups.google.com/group/votca?hl=en. For more options, visit https://groups.google.com/groups/opt_out.
