2015-10-18 23:51 GMT-06:00 Pallavi Banerjee <[email protected]>: > Hello all, > > My system is polyacrylamide in water. I need to coarse-grain the system > traversing through a concentration range. What I plan to do is IBI using the > MARTINI water model since this water model gives a viscosity value close to > that of SPC-E (water model in my atomistic system) and viscosity is the > major property of interest in my case. IBI would then be carried out to > optimize the potentials between the polymers and polymer-water, whereas the > water-water interaction would be directly taken up from MARTINI. Since > MARTINI uses a 4:1 mapping, I was wondering whether this idea would be > viable if I am to use votca. Technically, there is no reason why VOTCA would not work with the MARTINI force-field, it is just a slightly different setup, where you only iterate on some of the interaction. However, MARTINI is a free-energy-based approach and hence combining it with IBI, which is structure-based, seems a little bit odd.
Christoph > > Thanks in advance! > > -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.
