On Wed, Nov 6, 2013 at 9:32 PM, Sikandar Mashayak <[email protected]>wrote:
> 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. > Hi Sikandar, I second your observation. This behavior is true for the 1.3-dev version. But if I try it on 1.2.3 it executes. As I need to toggle between the two versions, this was never a problem for for me. Chandan > > 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. > -- 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.
