Hello Christoph, Even after having fixing the pbc of the system, this problem of tabulated bond interaction being out of table range still persists. Following is the input bond potential for bond A-B. Does this look acceptable enough?
<https://lh3.googleusercontent.com/-6ZVi4G7HPxw/VlwD21W7c6I/AAAAAAAAAQA/b3nCtYTdJos/s1600/Bond_AB.PNG> Many 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.
