2013/6/18 Zhicheng <[email protected]>: > Hi: > > I construct a energy material system(RDX: C3N6O6H6) containing 800 RDX > molecules to map onto the coarse-grained beads by VOTCA for the input of > ESPResSo. However, the method of mapping the interaction parameter is a > challenge. For our system (a bead "A" represent a RDX molecule), in order to > describe the interaction of beads, we used the dpd (dissipative particle > dynamics) interaction within ESPResSo. The relative command lines just like: > > inter 0 0 inter_dpd > gamma r_cut wf tgamma tr_cut twf inter_dpd is just a thermostat (see the espresso manual) and should not be confused with the conservative DPD interaction.
> the number 0 means the bead type(A), gamma, r_cut, wf, tgamma, tr_cut, and > twf represent the parameter of dpd interaction. Therefore, how can I obtain > these parameters based on the coarse-grained model in VOTCA. Thanks for > anyone's help. VOTCA won't be of any help to determine these parameter and anyhow most of them, if not all, have no influence on the distribution functions, but only on the dynamics of the system. However you could use VOTCA to determine a coarse-grained interaction based on the distribution functions of the underlying atomistic system. Cheers, Christoph > > Best Regards! > > > Zhicheng Guo > > -- > 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/groups/opt_out. > > -- 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/groups/opt_out.
