2015-11-13 2:22 GMT-07:00 Pallavi Banerjee <[email protected]>: > Surprisingly, the same error message shows up on changing sd integrator to > md integrator while doing regular IBI on the whole system. No surprise, sd stabilizes simulations by damping high velocities. And high velocities usually show up shortly before the system exploded.
> > -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.
