Hello Xplor community:
I'm using the anneal.py script and I'm having trouble changing the
threshold for ANGL and IMPR. This is a fragment of the script that I am
using.
potList.append( XplorPot("BOND") )
potList.append( XplorPot("ANGL") )
potList['ANGL'].setThreshold( 5 )
rampedParams.append( MultRamp(0.4,1,"potList['ANGL'].setScale(VALUE)") )
potList.append( XplorPot("IMPR") )
potList['IMPR'].setThreshold( 5 )
rampedParams.append( MultRamp(0.1,1,"potList['IMPR'].setScale(VALUE)") )
The output file says that there are violations greater than 2, which
shows that the threshold was not changed to 5 as I expected. I also
changed it in the xplorPotTools.py and the result was exactly the same.
(atom-i |atom-j |atom-k ) angle equil.
delta energy const.
( 9 N1 | 9 CA1 | 9 CD1 ) 105.853 103.000
2.853 1.240 500.000
( 9 N1 | 9 CA1 | 9 CD2 ) 105.851 103.000
2.851 1.238 500.000
( 9 N1 | 9 CA1 | 9 CA2 ) 105.853 103.000
2.853 1.240 500.000
( 9 CD1 | 9 CA1 | 9 CD2 ) 112.835 109.500
3.335 1.694 500.000
( 9 CD1 | 9 CA1 | 9 CA2 ) 112.834 109.500
3.334 1.693 500.000
( 9 CD2 | 9 CA1 | 9 CA2 ) 112.835 109.500
3.335 1.694 500.000
Number of violations greater 2.000: 6
RMS deviation= 0.483
.
.
.
.
.
(violations: bond: 0 angle: 6 improper: 10)
Regards,
Celia González
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