[ESPResSo-users] interface between VOTCA and ESPResSo

[guozhicheng222]

Dear all:

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  

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.

Best Regards!

                                                                                                                                                                                                  Zhicheng Guo

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