AMBER: addles

From: Peter Varnai <>
Date: Sat, 10 Nov 2007 16:40:21 +0000 (GMT)


I noticed in amber9 that addles mixes up lesfac entries in top file
that can be used by sander but probably produces unintended results.
This only happens if the first residue is involved in the pick:

command space numc=5 pick #mon 1 2 done
results the following line in the top file:
  0.50000000E+01 0.10000000E+01 0.10000000E+01 0.10000000E+01

space numc=5 pick #mon 2 2 done
correctly gives the line in the top file.
  0.10000000E+01 0.10000000E+01 0.10000000E+01 0.50000000E+01

can someone confirm these results?

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Received on Sun Nov 11 2007 - 06:07:58 PST
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