From: Ranyere Deyler (ranyere_at_gmail.com)
Date: Wed Dec 16 2009 - 23:20:57 CST
Dear all, i've recently started working with namd and i'm with a big problem
in generating a psf file from a pdb file. The pdb file is very simple, it's
just columns of athoms and they're fixed. There's no bond or anything, i
suposed it would be very easy to generate the psf in this conditions, but it
doesn't seem so. Well, first i made a pgn file:
*package require psfgen*
*topology top_all27_prot_lipid.inp*
*segment U {pdb coord_helio.pdb}*
*coordpdb coord_helio.pdb U*
*writepdb helio.pdb*
*writepsf helio.psf*
But i got the error message:
*building segment U
reading residues from pdb file small_helio.pdb
unknown residue type
extracted 1 residues from pdb file
Info: generating structure...
unknown residue type *
I tryed removing the line "segment...." but it gives another error message:
"no segment".
And the pdb file is below, it's a short version of my structure, smaller
columns. Well, i think the problem could be on the segment, because i'm not
very sure that i'm doing it write, but i tried without it and got error. So,
if anyone could tell me what i'm doing wrong i would appreciate. Thanks a
lot.
CRYST1 0.000 0.000 0.000 90.00 90.00 90.00 P 1 1
ATOM 1 HE X 1 0.000 0.000 0.000 1.00 0.00 HE
ATOM 2 HE X 1 0.000 0.000 2.000 1.00 0.00 HE
ATOM 3 HE X 1 0.000 0.000 4.000 1.00 0.00 HE
ATOM 4 HE X 1 0.000 0.000 6.000 1.00 0.00 HE
ATOM 5 HE X 1 5.000 0.000 0.000 1.00 0.00 HE
ATOM 6 HE X 1 5.000 0.000 2.000 1.00 0.00 HE
ATOM 7 HE X 1 5.000 0.000 4.000 1.00 0.00 HE
ATOM 8 HE X 1 5.000 0.000 6.000 1.00 0.00 HE
ATOM 9 HE X 1 0.000 5.000 0.000 1.00 0.00 HE
ATOM 10 HE X 1 0.000 5.000 2.000 1.00 0.00 HE
ATOM 11 HE X 1 0.000 5.000 4.000 1.00 0.00 HE
ATOM 12 HE X 1 0.000 5.000 6.000 1.00 0.00 HE
ATOM 13 HE X 1 5.000 5.000 0.000 1.00 0.00 HE
ATOM 14 HE X 1 5.000 5.000 2.000 1.00 0.00 HE
ATOM 15 HE X 1 5.000 5.000 4.000 1.00 0.00 HE
ATOM 16 HE X 1 5.000 5.000 6.000 1.00 0.00 HE
END
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