Hi,
I am not sure what exactly you are doing but it looks like you are trying to find a coarse-grained interaction potential for a dilute system (benzene in water). If this is the case, IBI is not the method to use. You can calculate the average force on your harmonic restraint as a function of r (restrain distance), integrate over r and subtract the entropic part (1/r scaling). You will then get your potential of mean force. If you have three equivalent beads, divide it by 3. You might need to do umbrella sampling to get good statistics for short separations. Best, Denis -- 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 post to this group, send email to [email protected]. Visit this group at https://groups.google.com/group/votca. For more options, visit https://groups.google.com/d/optout.
