2013/8/14 Chandan Choudhury <[email protected]>: > Dear users, > > Is it possible just to iterate the bonded part (IBI, 1.3-dev). As I see that > the convergence check might not work as : > > the xml options for postadd_acc_convergence.sh are > cg.non-bonded.name > > and for postadd_convergence.sh are > cg.inverse.method > cg.non-bonded.inverse.post_add_options.convergence.base > cg.non-bonded.inverse.post_add_options.convergence.norm > cg.non-bonded.inverse.post_add_options.convergence.weight > cg.non-bonded.inverse.post_add_options.convergence.what > cg.non-bonded.inverse.target > cg.non-bonded.max > cg.non-bonded.min > cg.non-bonded.name > cg.non-bonded.step > > Any light on this would be very helpful. postadd script work for bonded interaction, too, by default, just give it a try. If the manual refers to cg.non-bonded, cg.bonded is implied. (I need to fix the manual!)
Back to your question, 2 options: 1.) If you put only bonded interaction into your settings file only bonded interactions will be iterated. 2.) You could do_potential=0 for all non-bonded, if you still want to have the rdfs calculated. Christoph > > Chndan > > -- > Chandan kumar Choudhury > NCL, Pune > INDIA > > -- > 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 http://groups.google.com/group/votca. > For more options, visit https://groups.google.com/groups/opt_out. > > -- 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 http://groups.google.com/group/votca. For more options, visit https://groups.google.com/groups/opt_out.
