Hello Kaare--
>
> We also thought that the center averaging would work. In the
> calculations we do, however, get two distinct orientations of the
> first Trp, one where HE3 is close to CE2 of the second Trp and one
> where it is close to CZ3.
>
> From browsing the old Xplor manual the SUM averaging is apparently forced
> when using OR in the atom selection. I guess the center averaging only works
> when you select several atom using a wild-card. See: http://nmr.cit.nih.gov/
> xplor-nih/xplorMan/node380.html#noe-ambiguity
>
Right there is an issue with center averaging and the ASSIGN ... OR
syntax, hopefully your ambig.tbl doesn't have any of these.
> The way we set up the noe term was the following:
>
> for (name,scale,aveType,file) in [('all',1,'sum',"nonredun_20110929.tbl"),
> ('cs',1,'center',"ambig.tbl")
> ]:
> pot = create_NOEPot(name,file)
> pot.setScale(scale)
> pot.setAveType(aveType)
> noe.append(pot)
>
> where the HE3 to CE2/CZ3 restraint is in the ?cs? list.
Humor me and try replacing the 'center' with a 'sum' and see if there
is any difference. Particularly in output if you add (right after noe
setup:
from simulationTools import analyze
print analyze(noe)
import sys; sys.exit(0)
best regards--
Charles
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--
Charles Schwieters email: Charles at Schwieters.org
www: http://schwieters.org/cds
phone: (301) 402-4914 PGP key: http://schwieters.org/cds/pgp.txt
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