Dear All,
I was trying to evaluate the NMR structure ensemble refined using AMBER9
based on NOE distance and angle restraints. However, I could not find the
statistical report of 'RMS deviation from ideal bonds/angles'. On the web
page (
http://ambermd.org/Questions/nmr.html), it was suggested that we could
directly read the statistics at the end of the violation list. However, I
can't find these reports in the output files. Does anyone know how to fix
this?
Thank you very much for your help.
Best regards,
Yi
The input annealing protocol:
&cntrl
nstlim=30000, pencut=-0.001, nmropt=1,
ntpr=100, ntwx=100,ntt=1, cut=12.0,
ntc=1, vlimit=20., scee=1.2, igb=5, ntb=0,
ntr=0,
&end
&wt type='TEMP0', istep1=0, istep2=8000, value1=1000.0, value2=1000.0, &end
...
&wt type='REST', istep1=16001, istep2=30000, value1=1.0, value2=1.0, &end
&wt type='END' &end
LISTOUT=POUT
DISANG=all.rst
And the output (for a single structure, in the overview/.o file):
H VAL 271 -- H CYS 250: 6.597 6.500 0.097 0.186 d
808:11
Total distance penalty: 69.715
Total torsion penalty: 7.300
----------------------------------------------------------------------------
--
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Jan 21 2015 - 00:30:02 PST
