[gmx-users] Invalid particle type

[afsaneh maleki]

Dear All

I generated topology.top file for Gold surface with g_pdb2gmx          -
VERSION 4.5.5 using oplsaa force field as the following:

;           Command line was:

;           g_pdb2gmx -f Au110.gro -p 1 -o 1

;           Force field was read from the standard Gromacs share directory.

; Include forcefield parameters

#include "oplsaa.ff/forcefield.itp"



[ moleculetype ]

; Name            nrexcl

Ion                  3



[ atoms ]

;   nr       type  resnr residue  atom   cgnr     charge       mass
typeB    chargeB      massB

; residue   1 AU  rtp AU   q +1.0

     1   opls_966      1     AU     Au      1          1    196.998   ;
qtot 1

; residue   2 AU  rtp AU   q +1.0

     2   opls_966      2     AU     Au      2          1    196.998   ;
qtot 2

.

.

; residue 2400 AU  rtp AU   q +1.0

  2400   opls_966   2400     AU     Au   2400          1    196.998   ;
qtot 2400

; Include Position restraint file

#ifdef POSRES

#include "posre.itp"

#endif



[ system ]

; Name

gold surface (2400 residue)



[ molecules ]

; Compound        #mols

Ion                  1



After that, I modified topology file hardly:

# mols    1   to    #mols   2400    since I had defined 2400 residues.

 I don’t know why g_pdb2gmx write one residue in part of [molecules]*?*



When I try to run g_grompp, it failed with massage:

*Fatal error:*

*Invalid particle type 0.0 on line opls_966   Au     79   196.9940
0.0              3.20000e-01  6.50000e-01*



I moved [atomtype] partition from ffnonbonded.itp to topology file before [
moleculetype ], I again obtained this error.



Any relevant idea is appreciated.

Afsaneh