Dear all, I was wondering if it makes sense to mix all atoms (AA) and coarse-grained (CG) potentials in modeling a system including surfactant (in AA), epoxy resin (in CG) in water (in CG)? The CG potentials have been parameterized using iB and iBI approaches in VOTCA.
And; As far as I noticed non of the examples in VOTCA's tutorial has assigned charge for the CG-beads so that the individual beads in your all examples are chargeless, I wonder if CG parametrization would be easier that way or there is any other reason for that? If I am not entirely wrong, to consider charge for each bead, one should sum up the atomic charges involved in that bead similar to bead's weight (<weights> 12 1 1 1 </weights>)? If so, is there something similar likes <charges> -0.18 0.06 0.06 0.06 </charges> for charge accordingly, in mapping scheme? Thank you. Salman Zarrini Department of Chemical Engineering Drexel University -- 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 https://groups.google.com/group/votca. To view this discussion on the web visit https://groups.google.com/d/msgid/votca/86dfcb1b-7ad8-4c6d-b2d1-947933f1ee06%40googlegroups.com. For more options, visit https://groups.google.com/d/optout.
