Hi,
I am using anneal_nordc.py and refine_nordc.py for the structure of a
heterodimer. I noticed that most of the positive energy on my calculations
is coming from the torsionDB term (~4000, 95% of total Energy) and that 90%
of torsion angle violations come from residues in the same monomer even if
I do not use any type of angle restraints, (e.g. dihedrals) for that
monomer.
The setup is quite conventional:
from torsionDBPotTools import create_TorsionDBPot
torsionDB = create_TorsionDBPot('torsionDB')
potList.append( torsionDB )
rampedParams.append( MultRamp(.002,2,"torsionDB.setScale(VALUE)") )
But still get:
Powell::step: *irregular exit: Line search abandoned: gradient may be
incorrect*
*-- POWELL ------ step= 4 --- stepsize= 0.01000 --- energy
evals= 37 -*
| E(poten)= 4571.8073491 grad= 1.3909215 ANGL=
119.5602423 |
| BOND= 18.4561174 CDIH= 4.8851933 HBDB=
-182.0507300 |
| IMPR= 16.1391822 VDW= 73.8122596 Vgyr=
4.4490164 |
| jcoup= 0.0000000 noe= 190.1627641 tDB=
4326.3933038 |
*------------------------------------------------------------------------------*
Am I missing something? Should I include a selection argument excluding
tails? Not append?
Thank you for your help.
*Sandra E. Pineda S.419 Medical Sciences BuildingDepartment of
BiochemistryUniversity of AlbertaT6G 2H7 Edmonton, AB, Canada*
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