AMBER Archive (2006)

Subject: AMBER: Tutorial 2: Minimise and equlibrium error NaN

From: a a (patd_2_at_hotmail.com)
Date: Fri Jun 23 2006 - 05:05:05 CDT

Dear All,

I try to run a minization job follows tutorial's procedures. However, I
found the min_xxx.out file stop like this (xxx stands for filename)?

   NSTEP ENERGY RMS GMAX NAME NUMBER
      1 NaN NaN 4.7181E+18 N 3812

BOND = 515.5069 ANGLE = 2360.9706 DIHED = 5807.5212
VDWAALS = ************* EEL = -42192.4813 EGB = NaN
1-4 VDW = 3537.6744 1-4 EEL = 23933.1851 RESTRAINT = 0.0000

What should I do to solve this problem? what is NaN? Is it only due to bad
starting geometry, I do
"check xxx" in xleap window before saveparams, besides close contract for
some of the atoms, no special error message was found. I was planned to use
minization to clear some of the close contact? However, the above error
message was found. What should I do to solve this problem?

Many thanks in advanced and best regards,

aa

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