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Re: [ESPResSo-users] interface between VOTCA and ESPResSo

From: Sonika Gahlawat
Subject: Re: [ESPResSo-users] interface between VOTCA and ESPResSo
Date: Wed, 19 Jun 2013 15:06:43 -0500

Dear All,
I was following the first tutorial and was trying to lj_tutorial.tcl.
I tried the command independently for just the tutorial.tcl file, then went in the folder doc/tutorial/01-lennard_jones/scripts and then even solutions , and tried to run the file but I failed; at many places, the terminal window prompted : "command not found"
what might be wrong there?
Thanks and Regards,
On Jun 18, 2013, at 9:57 PM, guozhicheng222 <> wrote:

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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