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

[Berk Hess]

Hi,

Your formatting is incorrect.
The .gro format is a very old GROMOS fixed format (not free format).
See the manual for the details:
http://www.gromacs.org/documentation/reference/online/gro.html

Berk.

> Date: Tue, 22 Apr 2008 12:12:17 +0200
> From: akring at fys.ku.dk
> To: gmx-users at gromacs.org
> Subject: [gmx-users] grompp error, invalid line in .gro file
> 
> Hello all.
> 
> I'm trying to simulate an argon liquid. The OPLS-AA force field is used 
> with the files from /usr/local/gromacs/share/gromacs/top. But I get an 
> error when I run
> 
> $ grompp -f NVT.mdp -c Ar.gro -p Ar.top
> -------------------------------------------------------
> Program grompp, VERSION 3.3.3
> Source code file: confio.c, line: 709
> 
> Fatal error:
> Invalid line in Ar.gro for atom 1:
> 1Argon Ar 1 0.0 0.0 0.0
> -------------------------------------------------------
> 
> An ideas on what can be wrong? My argon .top file and .gro file can be 
> seen below.
> 
> Kind regards
> Andreas
> 
> ----------------------
> Ar.top
> ----------------------
> ; 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
> Argon		1
> 
> [ atoms ]
> ; id	at_type	res_nr	res_name	at_name	cg_nr	charge
> 1	opls_097	1	Argon	Ar	1	0.0
> 
> ; System level
> 
> [ system ]
> Argon liquid
> 
> [ molecules ]
> Argon 2048
> 
> ---------------------------------
> Ar.gro
> ---------------------------------
> fcc lattice of argon atoms
> 2048
> 1Argon Ar 1 0.0 0.0 0.0
> 2Argon Ar 2 0.283835 0.283835 0.0
> ...
> 2047Argon Ar 2047 4.257525 3.97369 4.257525
> 2048Argon Ar 2048 3.97369 4.257525 4.257525
> 4.54136 4.54136 4.54136
> 
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