[gmx-users] grompp error, invalid line in .gro file

Andreas Kring akring at fys.ku.dk
Tue Apr 22 13:49:53 CEST 2008

Justin A. Lemkul skrev:
> Just thinking out loud, but maybe "Argon" is too long of a name for the
> residues.  The longest I think I've seen is 4 characters (something like LYSH
> or ARGN, for example).  Maybe the length of the name is throwing off the
> formatting.  Why don't you try again with a residue name of something like AR
> (in both the .top and .gro, of course) and see if that fixes things.

It doesn't seem to work... I've tried the topology file below (with a 
similar change in the .gro file)...

Kind regards

; Topology file for Ar

; Parameter level

#include "ffoplsaa.itp"
;            #define _FF_OPLS
;            #define _FF_OPLSAA
;            [defaults]
;            #include "ffoplsaanb.itp"
;               [atomtypes]
;            #include "ffoplsaabon.itp"
;               [bondtypes]
;               [constrainttypes]
;               [angletypes]
;               [dihedraltypes]

; Molecule level

[ moleculetype ]
; molname	nrexcl
Arg		1

[ atoms ]
; id	at_type	res_nr	res_name	at_name	cg_nr	charge
1	opls_097	1	Arg	Ar	1	0.0

; System level

[ system ]
Argon liquid

[ molecules ]
Arg 2048

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