Thank you for your answer. I am also wondering if there is a way to keep eps and sigma positive during simulation time. Because the optimization method is blind to physical meaning of eps and sigma I got negative value using other methods in votca package. Is it possible to enforce this condition using this method or RE. Also is there anyway in votca package to treat charge of beads as a variable during simulation so I could control sigma and epsilon by variable charge.
Thanks, Alireza On Friday, April 8, 2016 at 4:04:48 PM UTC-5, Christoph Junghans wrote: > > 2016-04-07 19:10 GMT-06:00 Alireza Moradzadeh <[email protected] > <javascript:>>: > > 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] <javascript:>. > > To post to this group, send email to [email protected] > <javascript:>. > > 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.
