Thanks a lot for advice. It seems that I have to understand the dpd interaction further. 在 2013年6月19日星期三UTC+8下午12时10分11秒，Christoph Junghans写道： > > 2013/6/18 Zhicheng <[email protected] <javascript:>>: > > 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] <javascript:>. > > To post to this group, send email to [email protected]<javascript:>. > > > 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 >
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