Dear all,
I am interested to see how the "raw" DELPHIC potentials effect on
restraint-free calculations. Thus, I put the following lines in a standard
annealing python script:
#######
from xplorSimulation import getXplorSimulation
def initXRamDatabase(type='protein',
simulation=0):
xSim = getXplorSimulation(simulation)
outputState=xSim.disableOutput()
xSim.command("""
eval ($krama=1.)
xram
nres=10000
end
""")
if type=='protein':
xSim.command("""
xram
@~/xplor-nih-2.20_src/databases/torsions_raw/new_shortrange_ener.tbl
@~/xplor-nih-2.20_src/databases/torsions_raw/force_new_shortrange.tbl
end
@~/xplor-nih-2.20_src/databases/torsions_raw/setup_new_shortrange.tbl
""")
xSim.enableOutput(outputState)
else:
xSim.enableOutput(outputState)
raise Exception("initXRamDatabase: unknown database type: "+ type)
return
initXRamDatabase()
######
However, it ended up with too many parsing errors during reading
"setup_new_shortrange.tbl".
e.g.
%RAMA-ERR: unrecognized command:
(segid $curSeg and resid $otherRes and name ca)
^^
%RAMA-ERR: unrecognized command:
(segid $curSeg and resid $otherRes and name ca)
^
There is no problem if the script reads tables from "torsion_quarts" or
"torsion_gaussions" with "rama" as the same set-up with python/protocol.py.
Any hint for this problem? Or I have some stupid settings? Thanks!!
Best wishes,
Jie-rong
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