2016-04-07 19:10 GMT-06:00 Alireza Moradzadeh <[email protected]>: > 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. Parameters are always global so, you should not list any parameter twice, but you need to list at least one parameter for each interaction. e.g. list eps1 sig1 for CG1-CG1, eps2 for CG1-CG2 and sig2 for CG2-CG2 > > 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] This should be square root and not Power 2.
Christoph > 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. -- Christoph Junghans Web: http://www.compphys.de -- 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.
