Hi I am trying to reproduce the error, but when I run the same command 'csg_call --options table.xml --ia-type non-bonded --ia-name CG-CG convert_potential espresso CG-CG.pot tab', the command just get stuck and I am not getting any error or any kind of output.
I am not sure why is csg_call getting stuck. Anyway, I guess, issue of property 'max' not found is due to incomplete information in table.xml. Try using the settings.xml given in ibi_esspresso tutorial instead of your table.xml. I hope that should work well. -- Sikandar On Wed, Nov 6, 2013 at 2:46 AM, Zhicheng <[email protected]> wrote: > Hi Christoph: > > Thanks for your reply. I use the 'csg_call --options table.xml --ia-type > non-bonded --ia-name CG-CG convert_potential espresso CG-CG.pot tab' to > convert the coarse-grained potential(CG-CG.pot) calculated by gromacs ibi > procedure to espresso format(tab). However, I get the following error > message: > > > csg_get_interaction_property: Could not get 'max' for interaction with name > 'CG-CG' > from table.xml and no default was found in > > > /home/adminuser/votca_ctp/share/votca/xml/csg_defaults.xml Details can be > found above . > > > 在 2013年11月6日星期三UTC+8上午12时47分44秒，Christoph Junghans写道： > >> 2013/11/5 郭志成 <[email protected]>: >> > Hi: >> > >> > I convert the csg potential files to the tab format (as read by >> espresso) >> > using table_to_tab.pl (csg_call convert_potential tab). >> > >> > However, it needed three parameters (table_to_tab.sh in_pot >> in_deriv_pot >> > outfile). >> > >> > The problem is that I can not understand the meaning of in_deriv_pot. >> How >> > can I obtain the in_deriv_pot? >> csg_call convert_potential tab is just the low level script, which >> need an extra file with the derivatives in it. >> >> csg_call convert_potential espresso >> should do what you want to do. >> >> > >> > I will be very appreciable for any suggestion. >> > >> > -- >> > 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. > -- 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.
