Hi Tom, You can provide initial guess for LJ interaction parameters for relative entropy as
#x y 0 1.0e-6 1 1.0e-3 where first y value corresponds to C12 and second y value corresponds to C6. Cheers, Sikandar On Fri, Sep 29, 2017 at 7:55 AM, Tom <[email protected]> wrote: > > Hi, > > I want to use relative entropy method with Lennard-Jones interactions. > What is the correct file format for the *.param.init file? > > Thanks, > Tom > > -- > 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. > -- 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.
