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
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