Yeah, you're right. Including the MARTINI L-J parameters directly would make more sense.
But on doing this, I get the following error message: A tabulated bond interaction table number 1 is out of the table range: r 2.510421, between table indices 1255 and 1256, table length 1251 This doesn't happen when I do pure IBI on the whole system. Any help regarding circumventing this would be much appreciated. And regarding the 4:1 mapping with IBI would require greater effort since the k-clustering algorithm would have to be implemented, which is further down the line if this approach doesn't work out. Thanks. -Pallavi Banerjee On Tuesday, November 10, 2015 at 8:24:18 PM UTC+5:30, Pallavi Banerjee wrote: > > Hello, > > I am trying out this new method of integrating MARTINI and IBI. This is > because mine is an aqueous system and MARTINI water follows a 4:1 mapping > as opposed to IBI which limits you to a 1:1 mapping for water. The idea is > to perform IBI on just polymer-polymer interactions while keeping the > potential of interactions of water-water and polymer-water fixed. I obtain > these aforementioned potentials from rdfs of separate MARTINI runs, which I > plan to provide as input. I am unable to figure out a way to instruct VOTCA > to take these potentials as they are. > > Any help is appreciated. > > -Pallavi Banerjee > -- 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. For more options, visit https://groups.google.com/d/optout.
