Dear Prof. Case,
Sorry that I did not give enough information. Here is the error message,
input and DISANGE files I used.
Please kindly guide me where did I do wrong. thank you!
Best regards,
Annie
It is the error message that I got:
forrtl: severe (18): too many values for NAMELIST variable, unit 33, file
/home/DISANG.rst, line 3, position 0
Image PC Routine Line Source
sander 081A1094 Unknown Unknown Unknown
sander 0819F82D Unknown Unknown Unknown
sander 081747D6 Unknown Unknown Unknown
sander 0813F4EA Unknown Unknown Unknown
sander 08156C9B Unknown Unknown Unknown
sander 0808E23D Unknown Unknown Unknown
sander 08086490 Unknown Unknown Unknown
sander 080A6B39 Unknown Unknown Unknown
sander 08073B74 Unknown Unknown Unknown
sander 08073886 Unknown Unknown Unknown
sander 0804A162 Unknown Unknown Unknown
libc.so.6 42015574 Unknown Unknown Unknown
sander 0804A091 Unknown Unknown Unknown
The input file is as follows:
Initial minimisation of our complex
&cntrl
imin=1, maxcyc=500, ncyc=200, ntr=0,
cut=16, ntb=0, igb=1, nmropt=1
&end
&wt type = "END"&end
DISANG=./DISANG.rst
It is the ./DISANG.rst file:
# distance restraints
&rst iat=-1, iresid=1, 4
IALTD=1
r2=2.0, r3=5.0, r4=10.0
igr1 = 1,4
GRNAM1(1)=O4
GRNAM1(4)=H61
&end
&rst iat=-1, iresid=1, 4
IALTD=1
r2=2.0, r3=5.0, r4=10.0
igr1 = 1,4
GRNAM1(1)=H3
GRNAM1(4)=N1
&end
&rst iat=-1, iresid=1, 4
IALTD=1
r2=2.0, r3=5.0, r4=10.0
igr1 = 1,4
GRNAM1(1)=O2
GRNAM1(4)=H2
&end
&rst iat=-1, iresid=2, 3
IALTD=1
r2=2.0, r3=5.0, r4=10.0
igr1 = 2,3,
GRNAM1(2)=O6
GRNAM1(3)=H41
&end
&rst iat=-1, iresid=2, 3
IALTD=1
r2=2.0, r3=5.0, r4=10.0
igr1 = 2,3
GRNAM1(2)=H1
GRNAM1(3)=N3
&end
&rst iat=-1, iresid=2, 3
IALTD=1
r2=2.0, r3=5.0, r4=10.0
igr1 = 2,3
GRNAM1(2)=H21
GRNAM1(3)=O2
&end
&end
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Received on Fri Dec 08 2006 - 16:23:08 PST
