Hello Xplor community,
Two questions....
1)
I am trying to set up the following:
# set up NOE potential
noe=PotList('noe')
potList.append(noe)
from noePotTools import create_NOEPot
for (name,scale,file,sres,dreslr) in
[('unam',1,"restraints/unambig_110918_simple.tbl",True,5),
('ambi',1,"restraints/ambig.tbl",False,5),
('zinc',1,"xray_restraints/t28_znfinger_noe.tbl",False,5),
('hbon',1,"xray_restraints/hbonds_xray.tbl",False,5),
]:
pot = create_NOEPot(name,file,splitRestraints=sres,deltaResidLR=dreslr)
# pot.setPotType("soft") # - if you think there may be bad NOEs
pot.setScale(scale)
noe.append(pot)
rampedParams.append( MultRamp(2,30, "noe.setScale( VALUE )") )
if I leave "pot.setPotType("soft") in, I get an error message that says:
'PotList' object has no attribute 'setPotType'. It doesn't happen if I don't
use the splitRestraints/deltaResidLR options.
Does anybody know why?
2)
Is there any way to completely omit residues from the structure calculation
despite having restraints defined for them?
Thank you
Dr Diego Esposito
Principal Laboratory Research Scientist
Molecular Structure of Cell Signalling Laboratory
The Francis Crick Institute
1 Midland Road
London
NW1 1AT
T: +44 (0)20379 62272
E: [email protected]<mailto:[email protected]>
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