Strange behavior of CONStraints statement
Ajay Royyuru
ajay at mskcc.org
Fri Jan 12 14:39:42 EST 1996
We note an apparent discrepancy in the behavior of CONStraints statement.
Lets say the system consists of segments A and B. The VDW could be
broken into A - A, B - B, and A - B. To neglect A - B, I try
CONSTRAINTS
INTERACTION (ALL) (ALL) WEIGHTS VDW 1.0 END
INTERACTION (SEGI A) (SEGI B) WEIGHTS VDW 0.0 END
END
ENERGY END
Still computes the vdw A - B and includes it in the reported VDW !
Whereas,
CONSTRAINTS
INTERACTION (ALL) (ALL) WEIGHTS VDW 0.0 END
INTERACTION (SEGI A) (SEGI A) WEIGHTS VDW 1.0 END
INTERACTION (SEGI B) (SEGI B) WEIGHTS VDW 1.0 END
END
ENERGY END
does neglect vdw A - B.
In the systems that I have tested, A and B are different molecules. But
that shouldn't matter.
Its X-plor 3.1f, on SGI IRIX 5.3 and 6.0.1.
Is this a known problem, or am I doing something wrong ?
TIA.
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