AMBER Archive (2006)

Subject: AMBER: Strange minimization output problem

From: andy ng (
Date: Sat Feb 04 2006 - 06:39:31 CST

Dear User,

Does anyone know what cause this strange problem in the complex output
file of my minimization?

I am following the tutorial2 @
except I have my own WW domain and peptide.
I was able to run the minimization and dynamic on peptide and protein
but not the complex.

below is the output file

      1 NaN NaN 0.0000E+00 N 1

 BOND = 33.1578 ANGLE = 138.5896 DIHED = 540.6158
 VDWAALS = 4508907.4378 EEL = -3854.6022 EGB = NaN
 1-4 VDW = 244.7324 1-4 EEL = 1984.2068 RESTRAINT = 0.0000

It just stop there and no more result is coming out.
The prmtop and inpcrd did not complain anything when i created them in xleap.
Any idea what could be the problem?

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