On Wed, Oct 16, 2002, sxzheng wrote:
> How can I use belly and ntr at the same time? And how to restrain the
> backbone of the protein.
(I have to answer quickly, before dap says "use interface: :-))
>
> My input file like:
> nmropt=1,
> .....
> ibelly=1,ntr=1,
> &end
> &wt
> type='TEMP0',istep1=0,istep2=200,
> value1=100,value2=300.0,
> &end
> &......
> &end
> Restrain heavy atoms
> 5.0
> FIND
> * CT * *
> * CA * *
> * CB * *
> * OS * *
> SEARCH
> RES 1 529
You need (two) END cards here to finish the group specification for the ntr
section. Then the belly group specification begins. They are *not* part of
the same group.
> ----belly =residues 15a
> RES 1 1
> RES 61 171
> END
> END
>
> the out file gives:
> RESTRAINTS:
> No valid redirection requests found
> ** No restraint defined **
> Done reading weight changes/NMR restraints
You left out much of your input file...did you expect to have NMR restraints?
The best thing to do is to include a line
DISANG=dummy
right after the "&wt type='END' &end" line. Then make a zero-length file
called dummy, if you have no restraints. (This won't be necessary in the
next release).
In summary, the mdin file should look like:
title
&cntrl
nmropt=1, ibelly=1, ntr=1, ...
&end
&wt .... &end
&wt type='END', &end
DISANG=dummy
title for ntr input
5.0
RES 1 52
END
END
title for belly input
RES 1 1
END
END
..good luck...dac
--
==================================================================
David A. Case | e-mail: case_at_scripps.edu
Dept. of Molecular Biology, TPC15 | fax: +1-858-784-8896
The Scripps Research Institute | phone: +1-858-784-9768
10550 N. Torrey Pines Rd. | home page:
La Jolla CA 92037 USA | http://www.scripps.edu/case
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Received on Wed Oct 16 2002 - 08:45:49 PDT
