Hi Marc The option "nknots_cutoff" was earlier used in the settings.xml file to specify number of cubic B-spline knots near the cut off which should be forced to value 0.0 to ensure that CG potential smoothly goes to zero near the cut-off.
Later, I decided to fix this nknots_cutoff = 4 because I think fixing 4 knot values near the cut-off is sufficient in most of the cases and user should not worry about this number. Hence, instead of taking this number as an input from user, it is fixed in the source code. You should not get the error "property not found: nknots_cutoff" if you are using latest source code of votca-csg (i.e., revision > 681d33b7942b<http://code.google.com/p/votca/source/detail?r=681d33b7942bba2d3d213f4e321b17e0c6a00676&repo=csg>). So could you please check if you are correctly downloading the latest version and installing it. Because, I dont get the same error, when I test the water spce relative entropy tutorial with the latest development version of csg source code. You can check if you are using the latest version of votca-csg by running "csg_inverse -h" it will print out the version of votca-csg that you are using. Let us know if you face issues with updating and installing the latest development version of votca-csg. Thanks Sikandar On Fri, Nov 1, 2013 at 6:03 PM, Marc Segovia <[email protected]> wrote: > Good Night Everyone > > I am trying to run re tutorial with spce, but an error appear about > nknots_cutoff property, I update my dev version without sucess, any > suggestion ? > > Wishing a very good weekend and thanking in advance . > > Marc > > Dr. Marc Segovia > CCBG > Facultad de Quimica > Universidad de la Republica > 11800 Montevideo > Uruguay > > ~/votca1.3/csg-tutorials.votca-695b567ead5c/spce/re/step_000 > Generating potential tables from the initial parameters > Running critical command 'csg_reupdate --gentable true --param-in-ext > param.new --options > /home/marc/votca1.3/csg-tutorials.votca-695b567ead5c/spce/re/settings.xml' > an error occurred: > property not found: nknots_cutoff > > Callstack: > /home/marc/votca1.3/share/votca/scripts/inverse/inverse.sh - linenumber 166 > do_external - linenumber 171 in > /home/marc/votca1.3/share/votca/scripts/inverse/functions_common.sh > /home/marc/votca1.3/share/votca/scripts/inverse/prepare_re.sh - > linenumber 36 > critical - linenumber 4 (see 'csg_call --cat function > critical') > die - linenumber 2 (see 'csg_call --cat function die') > > ################################################################################################################################################################ > # > # > # > ERROR: > # > # critical: 'csg_reupdate --gentable true --param-in-ext param.new > --options > /home/marc/votca1.3/csg-tutorials.votca-695b567ead5c/spce/re/settings.xml' > failed # > # For details see the logfile > /home/marc/votca1.3/csg-tutorials.votca-695b567ead5c/spce/re/inverse.log > # > # > # > > ################################################################################################################################################################ > die: (called from 318) CSG_MASTER_PID is 31799 > die: pids to kill: 31799 318 > > -- > 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.
