AMBER Archive (2002)

Subject: Re: EGB = NaNQ

From: Pratul Agarwal (pratulka_at_rocketmail.com)
Date: Fri Oct 04 2002 - 15:26:47 CDT

I have been able to remove some initial hurdles with my minimization run in gas phase,
thanks to suggestions by people on the list. I removed the close contacts and also used
the "saltcon" keyword. Things look good for a while but then the EGB=NaNQ problem
returns in the middle of the run. Can anyone help me understand where the source of
problem could be?

input 

---
 &cntrl
     imin=1, maxcyc=50000, ntmin=0, igb=1, saltcon=0.1,
     cut=10.0, drms=0.001, nsnb=10, ntb=0,
     ntc=1, ntf=1, ntr=1, ntpr=5,
 &end
Apply restraints to the solute atoms
 500.0
RES 1 373
END
END
----

part output
----
   NSTEP       ENERGY          RMS            GMAX         NAME    NUMBER
     85      -1.6928E+04     2.2715E+00     8.4316E+01     CG       3781

 BOND    =      476.2731  ANGLE   =     1410.7628  DIHED      =     2004.2398
 VDWAALS =    -1861.3909  EEL     =   -25461.3837  EGB        =    -6227.7629
 1-4 VDW =     1643.7166  1-4 EEL =    10836.3050  RESTRAINT  =      251.2153
 EAMBER  =   -17179.2402

   NSTEP       ENERGY          RMS            GMAX         NAME    NUMBER
     90             NaNQ          -NaNQ     0.0000E+00     N           1

 BOND    =      468.7384  ANGLE   =     1388.5994  DIHED      =     2000.6716
 VDWAALS =    -1798.6896  EEL     =   -25573.3288  EGB        =          NaNQ
 1-4 VDW =     1630.9602  1-4 EEL =    10835.9248  RESTRAINT  =      203.4985
 EAMBER  =          NaNQ

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

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