Dear VOTCA Users,
For a system composed of two beads , I want to optimize pressure and interaction based on RDF but I want to stick to Lorentz-Berthelot combination rule. I want to know if I define my function as follows would it be right or not? and should I define pressure as target in each interaction. CG1-CG1 target rdf presssure function 4*eps1*[(sig1/x)**12-(sig1/x)**6] parmeters eps1 sig1 CG1-CG2 target rdf pressure function 4*(eps1*eps2)**2*[((sig1+sig2)/2/x)**12-(sig1+sig2)/2/x)**6] parameters eps1 sig1 eps2 sig2 CG2-CG2 target rdf presssure function 4*eps2*[(sig2/x)**12-(sig2/x)**6] parmeters eps2 sig2 Thanks, -- 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.
