AMBER Archive (2008)

Subject: AMBER: problem with distance restrain

From: aneesh cna (aneeshcna_at_gmail.com)
Date: Tue Mar 18 2008 - 05:16:09 CDT

Respected Users,

I am using version 9.0 of Amber . I am trying to put distance restrain in my
system. During the fist minimization run got the following error in the
output file even though minimization went fine.

NSTEP ENERGY RMS GMAX NAME NUMBER
    500 NaN NaN 0.0000E+00 F2 1

 BOND = NaN ANGLE = NaN DIHED = NaN
 VDWAALS = -123.7810 EEL = NaN HBOND =
0.0000
 1-4 VDW = NaN 1-4 EEL = NaN RESTRAINT = NaN
 EAMBER = NaN
 NMR restraints: Bond = NaN Angle = 0.000 Torsion = 0.000

Here is the input file........
&cntrl
   imin=1,maxcyc=1000,ncyc=500,cut=10.0,ntb=1,nmropt=1,
  &end

  &wt type='REST' , istep1=0,istep2=250,value1=0.1,
            value2=1.0, &end
  &wt type='REST' , istep1=251,istep2=500,value1=1.0,
            value2=1.0, &end
  &wt type='END' &end
   DISANG=RST.dist

Here is the RST.dist file I used

&rst iat=-1,-1,r1=1.54,
  r2=1.60,r3=3.00,r4=3.50,
  rk2=40.0,rk3= 40.0,
 iresid=1,igr1=1,0
  GRNAM1(2)=P1
  GRNAM1(1)=F2
 &end

why the output file showing ' Nan ' ( not a number) error?. what type of
modification I want to do in input files?...

Thanks in advance
Aneesh

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