Hi David,
Actually that is what i did
i created a fixbond file that had
11 ASN ND2 142 DT O4 2.5
11 ASN ND2 143 DT O4 5.5
69 ASN ND2 121 DT O4 2.5
69 ASN ND2 122 DT O4 5.5
and then i used makeDIST_RST -upb fixbond -pdb CEBP8.pdb -rst RST.f
and then i added DISANG = RST.f to my *.in file as follows
&cntrl
imin = 1,
maxcyc = 20000,
ncyc = 10000,
ntb = 1,
ntr = 0,
cut = 10,
nmropt = 1,
/
&wt type='REST’, istep1=0,istep2=5000,value1=0.1,value2=4.0, /
&wt type=’REST’, istep1=5001,istep2=20000,value1=4.0,value2=4.0, /
&wt type=’END’ /
DISANG = RST2.f
but this gives me an error when i try to run it
>sander -O -i minimize.in -o CEBP8.out -c CEBP8.inpcrd -p CEBP8.prmtop
-r CEBP8.rst
At line 841 of file _nmrcal.f
Fortran runtime error: End of file
I am lost as to whether the problem is my RST file or my input file or
somewhere else
Thank you Dave,
Taufik
David A. Case wrote:
> On Wed, Dec 17, 2008, luzhenw1.msu.edu wrote:
>
>
>> For the first one, ' ERROR no map function for O4 T :data= 11 ASN ND2
>> 142 T O4 2.5'. it seems to me that the name is not defined in the map. My
>> way to fix it is just modify the map (map.DG-AMBER ) and use makeDIST_RST
>> -map option to load the modified map. it works for me at least.
>>
>
> Usually, if you just have a few restraints, it is easier to create your
> own RST file by hand than to go through makeDIST_RST. That way, you
> don't have to worry about maps, and so on.
>
> ...dac
>
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Received on Fri Dec 19 2008 - 01:11:49 PST
