Dear all,
I would be greatful for any help provided, and apologies in advance if
this is an obvious problem! I have recently had success converting
bond potentials to gmx input (i.e "table_bx.xvg") using the command:
csg_call --ia-type bonded --options tempfil.xml convert_potential
gromacs my_pot.fitted table_b0.xvg
tempfil.xml
<cg>
<inverse>
<gromacs>
<pot_max>1000000</pot_max>
<table_bins>.002</table_bins>
<table_end>4</table_end>
</gromacs>
</inverse>
</cg>
This works very well. Gromacs accepts the tabulated potentials and
runs fine.
However, I am now trying to do the same for angle potentials similarly
to what I found here:
http://groups.google.com/group/votca/browse_thread/thread/3926812904d1ec2d/fd64c970f745dbfd?lnk=gst&q=angles#fd64c970f745dbfd
csg_call --ia-type angle --options tempfil.xml convert_potential
gromacs my_pot.fitted table_a0.xvg
Unfortunately this fails with the output:
wrong range format, use min:step:max
######################################################################################################################################################################################################################################################################################################################################################################################
#
#
#
ERROR:
#
# critical: 'csg_resample --in BBA14-BBD15-BBA16.angle.dat.fitted --
out smooth_BBA14-BBD15-BBA16.7nKSd --grid 0:.002: --comment Created on
Wed Aug 3 11:49:36 BST 2011 by patrick@pjk38
called from potential_to_gromacs.sh, version 1.2
settings file: /home/patrick/data/cg/rada/atomistic/map1/tempfil.xml
working directory: /home/patrick/data/cg/rada/atomistic/map1' failed #
#
#
######################################################################################################################################################################################################################################################################################################################################################################################
I can't figure out why this is happening. I can see that the range
given in the error ("0:.002:") is definitely wrong because it is
missing the final value, but how do I fix this, and why would it work
for bonds but not angles?
Kind regards,
Patrick
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