Minimization issue.

From: Yoav Beck (ucbpybe_at_ucl.ac.uk)
Date: Mon Aug 17 2009 - 10:20:41 CDT

Dear all,

Thanks for the help on my previous questions. I am trying to minimize a
pope membrane (no protein yet, but lipid tails had already been melted)
with water on top and bottom. I have done it previously without problem.
This time when I start the minimization, I get this odd result :

TCL: Minimizing for 2500 steps
PRESSURE: 0 nan nan nan nan nan nan nan nan nan
GPRESSURE: 0 nan nan nan nan nan nan nan nan nan
ETITLE: TS BOND ANGLE DIHED
IMPRP ELECT VDW BOUNDARY
MISC KINETIC TOTAL TEMP
POTENTIAL TOTAL3 TEMPAVG PRESSURE
GPRESSURE VOLUME PRESSAVG GPRESSAVG

ENERGY: 0 18740.4117 2370123.0355 44852.5867
202077.6674 -389262.6409 9999999999.9999 0.0000
0.0000 0.0000 9999999999.9999 0.0000
9999999999.9999 9999999999.9999 0.0000 9999999999.9999
9999999999.9999 1403600.0000 9999999999.9999 9999999999.9999

OPENING EXTENDED SYSTEM TRAJECTORY FILE
MINIMIZER SLOWLY MOVING ATOMS WITH BAD CONTACTS DOWNHILL
PRESSURE: 1 nan nan nan nan nan nan nan nan nan
GPRESSURE: 1 nan nan nan nan nan nan nan nan nan
ENERGY: 1 19929.3605 2370494.7192 44860.0041
202085.4401 -389159.7118 9999999999.9999 0.0000
0.0000 0.0000 9999999999.9999 0.0000
9999999999.9999 9999999999.9999 0.0000 9999999999.9999
9999999999.9999 1403600.0000 9999999999.9999 9999999999.9999
..
LINE MINIMIZER REDUCING GRADIENT FROM nan TO nan
LINE MINIMIZER BRACKET: DX 0 0 DU 0 0 DUDX nan nan nan
MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM
LINE MINIMIZER REDUCING GRADIENT FROM nan TO nan
LINE MINIMIZER BRACKET: DX 0 0 DU 0 0 DUDX nan nan nan
MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM
LINE MINIMIZER REDUCING GRADIENT FROM nan TO nan
and it goes on endlessly.

Any help will be very appreciate.

Cheers,

Yoav.

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