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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Received on Fri Apr 18 2008 - 21:11:57 PDT
