2013/10/1 Chandan Choudhury <[email protected]>: > > > On Tue, Oct 1, 2013 at 8:34 PM, Christoph Junghans <[email protected]> > wrote: >> >> There is a typo in your settings.xml, type2=C instead of D. >> Anyhow after changing that I did: > > Thanks. It worked for me now. >> >> $ csg_stat --nt 8 --top topol.tpr --trj conf.gro --options >> settings.xml --cg pc_new_cg.xml >> $ csg_stat --nt 8 --top topol.tpr --trj conf.gro --options >> settings_all.xml --cg pc_new_cg.xml --ext dist_all.new >> and >> $ echo -e "a B?\na D?\nq" | make_ndx -f conf.gro >> $ echo -e "B?\nD?" | g_rdf -s topol.tpr -f conf.gro -n index.ndx -bin 0.01 >> If you now look at plot >> gnuplot> p "rdf.xvg" w l,"B-D.dist.new" w l, "B-D.dist_all.new" w l >> >> you will see that rdf.xvg, B-D.dist.new and B-D.dist_all.new exactly the >> same. >> >> I am not sure where your original difference came from. The only >> things, which might make a difference is the "--begin 20", but you >> can do the same with the -"b- option of g_rdf. > > The distribution matches very well. Also if I change min to 0.45, the distribution still match exactly. So I cannot really reproduce what happens for you before.
>> >> >> > >> >> >> >> We need to document that better, patch for the manual are welcome! >> >> <https://code.google.com/p/votca/wiki/Manual> >> >> >> > Are you suggesting me to incorporate patches to the manual. If so, I >> > followed the above link but could not figure out how can I do it. >> The "Contributing a change" paragraph tells you how to submit updates >> to the manual. >> As you have already built the manual in past, it should be an easy thing. > > I will give a try. >> >> >> Cheers, >> >> Christoph >> >> >> >> >> -- >> 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. > > > Chandan > > -- > 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.
