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
Andreas
; 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
_______________________________________________
gmx-users mailing list gmx-users@gromacs.org
http://www.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at http://www.gromacs.org/search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to [EMAIL PROTECTED]
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
