[ESPResSo-users] conservative force in DPD

[guozhicheng222]

Dear all

       We constructed a system containing TATB molecule (typed 0) and F₂₃₁₃ polymer (typed 1). We used the DPD methods to describe the interaction between beads 0 and 1. In DPD simulation, the contribution of conservative force defined as follow:

F_ij^C=a_ij(1-r_ij)

It should be a soft repulsion.

The dissipative force and stochastic force can be depicted by the given parameters of gamma and r_cut in dpd command (inter 0 1 inter_dpd $gamma $r_cut $wf $tgamma $tr_cut $twf). Our question is that how to obtain and link the conservative term (a_ij) to the interaction parameters (such as ε, σ, r_cut, c_shift and r_off) if we choosed the lennard-jones potential to represent the conservative contribution. Thanks for your response.

 

Best wishes!

 

Zhicheng Guo