[gmx-users] grompp error, invalid line in .gro file
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)...
; Topology file for Ar
; Parameter level
; #define _FF_OPLS
; #define _FF_OPLSAA
; #include "ffoplsaanb.itp"
; #include "ffoplsaabon.itp"
; Molecule level
[ moleculetype ]
; molname nrexcl
[ 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 ]
[ molecules ]
More information about the gromacs.org_gmx-users