Hi Alireza, For the lj126 potential type, the itp file remains the same. You need to change setting file and the initial parameters as following.
Specify lj126 in the <function> </function> block of settings xml file. Provide initial guesses for C12 and C6 in the initial parameter file, where the first parameter corresponds to C12 and second one corresponds to C6, as below. 1 1.0E-5 2 1.0E-3 Also, make sure <min> values for the potential is slightly greater than 0.0 otherwise you would get NAN in the potential tables as lj126 goes to inf for r=0. I hope it helps. Best, Sikandar On Thu, Feb 4, 2016 at 7:18 PM, Alireza Moradzadeh <[email protected]> wrote: > Dear Christoph, > > Thank you for your email, I want to use RE with LJ612 parameters, which > as far as I know, has been implemented in votca, I did not find any sample > tutorial for itp and setting file. > Would be glad to get some help in this matter. > > Thanks, > Alireza > > > On Thursday, February 4, 2016 at 2:12:30 PM UTC-6, Christoph Junghans > wrote: >> >> 2016-02-04 12:16 GMT-07:00 Alireza Moradzadeh <[email protected]>: >> > Dear Users, >> > >> > I want to use IBI and IMC with just providing epsilon and sigma between >> > pairs. Is it possible or not. I know it is possible for RE method. But >> I am >> > not sure about IBI and IMC. >> This is currently not possible with VOTCA. Mainly because we don't >> have a universal receipt to map the IMC/IBI update equation onto >> potentials with functional form. >> >> Christoph >> > >> > Thanks, >> > Alireza >> > >> > -- >> > 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. > -- 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.
