Hello Rafael--
In order to exclude the possibility of HBDB causing your problem,
please make the following substitution in your script:
** change **
# hbdb - distance/angle bb hbond term
protocol.initHBDB()
potList.append( XplorPot('HBDB') )
** to **
# HBPot - knowledge-based hydrogen bond term
#
from hbPotTools import create_HBPot
hb = create_HBPot('hb')
hb.setScale(2.5)
potList.append( hb )
**
If the calculation continues to fail, please send output.txt generated
by
xplor anneal.py >& output.txt
best regards--
Charles
>
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> Hello,
>
> I'm trying to run a version of the anneal.py from de gb1 example. But it,
> gives
> me the following error.
>
> ~/Documents/sim_hepcidine$ pyXplor anneal.py
> segid: minResid: 1 maxResid: 24
> reading directional HB PMF - 310 right
> reading directional HB PMF - 310 left
> reading directional HB PMF - a N-t & cent
> reading directional HB PMF - a C-t & isol
> reading directional HB PMF - b anti cent
> reading directional HB PMF - b anti long
> reading directional HB PMF - b para cent
> reading directional HB PMF - b para edge
> reading directional HB PMF - lr isolated
> reading directional HB PMF - g turn right
> reading directional HB PMF - g turn left
> calculating directional HB PMF forces
> i/i+3i/i+4 : directional forces done
> reading linearity HB PMF - i/i+3
> reading linearity HB PMF - i/i+4
> reading linearity HB PMF - lr
> reading linearity HB PMF - i/i+2
> calculating linearity HB PMF forces
> linearity HB PMF forces done
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
> BOMLEV= 0 reached. Program execution will be terminated.
########################################################################
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