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--></style></head><body lang=DE link=blue vlink="#954F72"><div class=WordSection1><p class=MsoNormal>Hey,</p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>i am new in Gromacs and i am trying to get the thermal conductivity for the Alkane series. I want to try the green-kubo formula, but i noticed soon, that there is no tool in gromacs to get the heat current vector aurocorrelation. So i thought i just can get the different components like the velocities, the total energy, the interaction force between two molecules and the distance between two molecules. Then i would put those files into a script to calculate the thermal conductivity.</p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>But i don´t know how to get the interaction Force between two molecules. Gromacs always Shows me the Force which one molecule experienced over the Simulation. for example if i put N=1000 ethane molecules in a box for Simulation, i Need (N*(N-1))/2 forces Fij between molcule_i and molecule_j over the time. </p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>Is there any solution to fix my Problem?</p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>It would be awesome if i get an answer for my question,</p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>Kind regards</p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>Tanja</p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>Gesendet von <a href="https://go.microsoft.com/fwlink/?LinkId=550986">Mail</a> für Windows 10</p><p class=MsoNormal><o:p> </o:p></p></div></body></html>