Hey, hmm, error message seems a bit misleading here. Did you put it in the sub tag <inverse> in non-bonded? so full path is cg.non-bonded.inverse.post_update_options.pressure.simple.scale and cg.non-bonded.inverse.p_target
be aware the _, not - in p_target Best, Victor 2011/11/8 Sacha Mould <[email protected]>: > Hi all, > > i'm trying to use simple pressure correction on my coarse-grained > simulation but it seems that i'm having some troubles to set it up. > After the first IBI iteration while votca is doing the post-updates > and error appears. This is what is written on the last lines of the > log file: > > Energy Average Err.Est. RMSD Tot-Drift > ------------------------------------------------------------------------------- > Pressure 168.538 1.5 58.0002 -0.923779 > (bar) > New pressure 168.538 > an error occurred: > property not found: pressure > an error occurred: > property not found: pressure > Apply simple pressure correction for interaction B-B > Running subscript 'pressure_cor_simple.pl 168.538 B- > B.pressure_correction'(from tags pressure_cor simple) > csg_get_interaction_property: csg_property failed on getting value > inverse.post_update_options.pressure.simple.scale and no default given > ########################################################################################################################################################################### > # > # > # > ERROR: > # > # do_external: subscript /home/lusiterrae/votca/share/votca/scripts/ > inverse/pressure_cor_simple.pl 168.538 B-B.pressure_correction (from > tags pressure_cor simple) failed # > # > # > ########################################################################################################################################################################### > > > On the non-bonded interaction section of the settings file i'm > assigning: > > <post_update>pressure</post_update> > <post_update_options> > <pressure> > <type>simple</type> > <do>0 0 1</do> > <simple> > <scale>0.35586102</scale> > </simple> > </pressure> > </post_update_options> > > In addition, i'm assigning <p-target>1</p-target>. > > I wonder what could be missing??? > > Thanks a lot in advance. > > Sacha > > -- > You received this message because you are subscribed to the Google Groups > "votca" group. > To post to this group, send email to [email protected]. > To unsubscribe from this group, send email to > [email protected]. > For more options, visit this group at > http://groups.google.com/group/votca?hl=en. > > -- You received this message because you are subscribed to the Google Groups "votca" group. To post to this group, send email to [email protected]. To unsubscribe from this group, send email to [email protected]. For more options, visit this group at http://groups.google.com/group/votca?hl=en.
