Dear All,
I would appreciate if someone could point out what I am doing wrong in
generating a psf file.
I a testing it out with a truncated version of the pdb file which I will
include also. The problem is that I am getting this error:
%SEGMNT-ERR: segid in coordinate file does not match
in XPLOR. I have tried to use the inp file for the tutorial etc. but I
am obviously doing something wrong. Here is the input file:
*********************************************************************
topology @TOPPAR:tophcsdx.pro end
parameter @TOPPAR:parhcsdx.pro end
segment
name="AAAA"
chain
@TOPPAR:toph19.pep
{===>} coordinates @a.pdb
end
end
coordinates @a.pdb
stop
vector do (name="O") ( name OT1 ) {*names are
used. *}
***********************************************************************
Here is the pdb file:
ATOM 1 N LEU 4 39.700 74.869 -1.062 1.00 19.27
AAAA
ATOM 2 CA LEU 4 39.677 73.478 -0.636 1.00 19.27
AAAA
ATOM 3 CB LEU 4 38.440 73.208 0.218 1.00 8.61
AAAA
ATOM 4 CG LEU 4 38.315 73.718 1.666 1.00 8.61
AAAA
ATOM 5 CD1 LEU 4 38.689 75.162 1.832 1.00 8.61
AAAA
ATOM 6 CD2 LEU 4 36.857 73.577 1.991 1.00 8.61
AAAA
ATOM 7 C LEU 4 39.680 72.521 -1.860 1.00 19.27
AAAA
ATOM 8 O LEU 4 39.502 71.304 -1.721 1.00 8.61
AAAA
ATOM 9 N VAL 5 39.938 73.059 -3.041 1.00 7.82
AAAA
ATOM 10 CA VAL 5 39.965 72.254 -4.231 1.00 7.82
AAAA
ATOM 11 CB VAL 5 41.088 71.187 -4.171 1.00 23.72
AAAA
ATOM 12 CG1 VAL 5 41.089 70.359 -5.427 1.00 23.72
AAAA
ATOM 13 CG2 VAL 5 42.415 71.879 -3.938 1.00 23.72
AAAA
ATOM 14 C VAL 5 38.627 71.535 -4.384 1.00 7.82
AAAA
ATOM 15 O VAL 5 38.032 71.571 -5.448 1.00 23.72
AAAA
ATOM 16 N ASP 6 38.163 70.902 -3.316 1.00 5.00
AAAA
ATOM 17 CA ASP 6 36.865 70.247 -3.274 1.00 5.00
AAAA
ATOM 18 CB ASP 6 36.906 68.785 -3.715 1.00 25.55
AAAA
ATOM 19 CG ASP 6 35.529 68.168 -3.795 1.00 25.55
AAAA
ATOM 20 OD1 ASP 6 35.285 67.362 -4.722 1.00 25.55
AAAA
ATOM 21 OD2 ASP 6 34.657 68.534 -2.997 1.00 25.55
AAAA
ATOM 22 C ASP 6 36.312 70.347 -1.837 1.00 5.00
AAAA
ATOM 23 OT1 ASP 6 36.837 69.762 -0.917 1.00 25.55
AAAA
ATOM 23 OT2 ASP 6 36.837 69.762 -0.917 1.00 25.55
AAAA
END
****************************************************************************
PLease reply if you can see the problem.
Thanks to all.
Balaji
--
Florida State University
Institute of Molecular Biophysics
Room 412 -- (904) 644 6547
balaji at sb.fsu.edu
