Topic Options
#461 - 10/29/03 01:14 AM HEADER card
tjaart Offline
Forum Member

Registered: 10/16/03
Posts: 40
Loc: Pretoria, South Africa
When I try to run CHARMM with InsightII generated psf and rtf files I get an error message when trying to load the psf:

LEVEL 1 WARNING FROM <PARRDR>
HEADER CARD NOT FOUND
TERMINATING

What is a header card? What does it's format look like?

Thanks!!
_________________________
Tjaart de Beer

Top
#462 - 10/29/03 11:30 AM Re: HEADER card [Re: tjaart]
jb007 Offline
Forum Member

Registered: 09/30/03
Posts: 250
Loc: Florida State
A good way to debugging your script is to lower your bomblevel (i.e. -5 or something).

As for the rtf you'll probably need to add a title and possibly also the version of the force-field you're currently using

example:
*rtf for unusual residue
*
27 1
"Atom-types"
Autogenerate angle dihedrals ! convenient for internal coordinate building

"residue name" "netcharge"
group
"atom1" "type" "fractional charge"
"atom2"
"atom3"
"atom4"
bond "atom1 atom2"
angle "atom1 "atom2 "atom3"
dihedral "atom1" "atom2" "atom3" "atom4"
ic ! internal coordinates defining the connectivity between pairs of atoms in terms of bond-lenghts, angles and dihedrals

"patch statements" - type "patching first none last none" if no patching is to be done
end


regards

Johan





Top
#463 - 10/29/03 12:48 PM Re: HEADER card [Re: tjaart]
lennart Online   content

Forum Member

Registered: 09/25/03
Posts: 4741
Loc: ~ 59N, 15E
The error message comes from the parameter reader (<PARRDR>), so perhaps you are trying to read the psf with the READ PARAM command?
_________________________
Lennart Nilsson
Karolinska Institutet
Stockholm, Sweden

Top

Moderator:  John Legato, lennart