2015-11-30 1:09 GMT-07:00 Pallavi Banerjee < [email protected]>:
> 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? > Looks acceptable to me, however the interesting stuff to look at is around r~0.25nm. > > > <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. > -- 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 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.
