AMBER Archive (2005)

Subject: AMBER: nmode error: GNORM is greater than the requested maximum

From: zhli_2000_at_126.com
Date: Wed Dec 14 2005 - 20:16:07 CST

Dear all,

     I meet the error message when using Nmode to calculate the binding
energy.
---------------------------------------------------------------------------
The error in nmode.out is :

 ***************** ***************** *****************
   step = 0
     F = -0.212557E+02 GRDMAX = 0.305431E+01 GNORM = 0.289946E-01
       E-NONB E-ELE E-HBOND E-BOND
    -0.46775E+04 -0.30152E+04 0.00000E+00
0.16089E+03
       E-ANGLE E-DIHED E-NB14 E-EEL14
     0.85853E+03 0.34060E+04 0.16563E+04
0.15898E+04
       E-POL E-3BOD
     0.00000E+00 0.00000E+00
 Root-mean-square gradient of input coords is 2.899455539563160E-002
 This is greater than the requested maximum: 1.000000000000000E-004
--------------------
 Its input file is:

  File generated by mm_pbsa.pl
       ntrun maxcyc ibelly drms
          1 100 0 0.10E-03
       rcut scnb scee dielc idiel
     99.00000 2.00000 1.20000 4.00000 0
      nsave dfpred bdwnhl smx emx alpha ndiag
         20 0.01000 0.10000 0.08000 0.30000 0.80000 10
 ipol = 0
 i3bod = 0
 nvect = 0
---------------------------------------------------------------------------- 

--

The input and output files in sander are the following, respectively.

File generated by mm_pbsa.pl
 &cntrl
  ntxo   = 0,
  ntf    = 1,       ntb    = 0,
  dielc  = 4,
  cut    = 99.0,    nsnb   = 99999,
  scnb   = 2.0,     scee   = 1.2,
  imin   = 1,       maxcyc = 30000,
  ncyc   = 0,       drms   = 0.00001
 &end
 &ewald
  eedmeth= 5,
 &end
---------------------

   NSTEP       ENERGY          RMS            GMAX         NAME    NUMBER
  16900      -2.1176E+01     2.9894E-04     9.1639E-03     C16      7243

 BOND    =      160.8852  ANGLE   =      858.6083  DIHED      =     
3405.9603
 VDWAALS =    -4677.5442  EEL     =    -3015.2109  HBOND      =        
0.0000
 1-4 VDW =     1656.2817  1-4 EEL =     1589.8431  RESTRAINT  =        
0.0000

     .... RESTARTED DUE TO LINMIN FAILURE ...

     .... RESTARTED DUE TO LINMIN FAILURE ...

     ***** REPEATED LINMIN FAILURE *****

                    FINAL RESULTS

   NSTEP       ENERGY          RMS            GMAX         NAME    NUMBER
  16926      -2.1176E+01     8.1965E-04     6.0189E-02     C17      7241

 BOND    =      160.8852  ANGLE   =      858.6079  DIHED      =     
3405.9606
 VDWAALS =    -4677.5440  EEL     =    -3015.2106  HBOND      =        
0.0000
 1-4 VDW =     1656.2817  1-4 EEL =     1589.8429  RESTRAINT  =        
0.0000

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-----

 How to deal with this problem? Please give me some suggestions.
 Thank you in advance!

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