Dear Christoph, Thank you for your reply.
I have another query though. In the VOTCA tutorial for liquid hexane with FM for non-bonded interactions only, it is mentioned that we have to exclude all the intramolecular interactions also in addition to the all bonded interaction. I am not getting why we need to exclude the intramolecular nonbonded interaction also? Because, I think these interactions needs to be accounted in the nonbonded interactions part. Can you please clarify me on this. Thank you. Sanjeet On Monday, February 20, 2023 at 9:36:33 AM UTC-5 Christoph Junghans wrote: > On Sat, Feb 18, 2023 at 8:26 PM Sanjeet Singh <[email protected]> wrote: > > > > Hello Everyone, > > > > I would like to derive the CG potential for a Homopolymer Electrolyte > system. But, I am confused that which approach among IBI, FM or REM would > be better. > > > > I know that IBI is not good for dilute system, considering the number of > ion pairs present in the system compared to the polymer. > You are right, getting enough statistics for IBI in dilute systems can > be cumbersome. I would try FM for the ions. > And you can always combine it with an IBI potential for the polymer. > > Christoph > > > > > Any suggestion would be of great help. > > > > Thank you. > > > > Sanjeet > > > > -- > > Join us on Slack: https://join.slack.com/t/votca/signup > > --- > > 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]. > > To view this discussion on the web visit > https://groups.google.com/d/msgid/votca/30253b43-c50e-45d3-8c3d-c39249452989n%40googlegroups.com > . > > > > -- > Christoph Junghans > Web: http://www.compphys.de > -- Join us on Slack: https://join.slack.com/t/votca/signup --- 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]. To view this discussion on the web visit https://groups.google.com/d/msgid/votca/56b684e7-8e04-4f49-8d74-e17dd24cfd73n%40googlegroups.com.
