[gmx-users] invalid order of directive atomtypes

[Brett]

Dear All, 

Will you please tell me why I got "invalid order of directive atomtypes?

Brett

Part of my itp was as following,

; ADP_BwithH_ADPBfine.itp created by acpype (Rev: 401) on Thu May  5 09:25:01 2016
[atomtypes]
;name   bond_type     mass     charge   ptype   sigma         epsilon       Amb
 o        o           0.00000  0.00000   A     2.95992e-01   8.78640e-01 ; 1.66  0.2100
 p5       p5          0.00000  0.00000   A     3.74177e-01   8.36800e-01 ; 2.10  0.2000
 os       os          0.00000  0.00000   A     3.00001e-01   7.11280e-01 ; 1.68  0.1700
 c3       c3          0.00000  0.00000   A     3.39967e-01   4.57730e-01 ; 1.91  0.1094
 oh       oh          0.00000  0.00000   A     3.06647e-01   8.80314e-01 ; 1.72  0.2104
 na       na          0.00000  0.00000   A     3.25000e-01   7.11280e-01 ; 1.82  0.1700
 ca       ca          0.00000  0.00000   A     3.39967e-01   3.59824e-01 ; 1.91  0.0860
 nc       nc          0.00000  0.00000   A     3.25000e-01   7.11280e-01 ; 1.82  0.1700
 cd       cd          0.00000  0.00000   A     3.39967e-01   3.59824e-01 ; 1.91  0.0860
 nb       nb          0.00000  0.00000   A     3.25000e-01   7.11280e-01 ; 1.82  0.1700
 nh       nh          0.00000  0.00000   A     3.25000e-01   7.11280e-01 ; 1.82  0.1700
 ho       ho          0.00000  0.00000   A     0.00000e+00   0.00000e+00 ; 0.00  0.0000
 hn       hn          0.00000  0.00000   A     1.06908e-01   6.56888e-02 ; 0.60  0.0157
 h1       h1          0.00000  0.00000   A     2.47135e-01   6.56888e-02 ; 1.39  0.0157
 h5       h5          0.00000  0.00000   A     2.42146e-01   6.27600e-02 ; 1.36  0.0150
 h2       h2          0.00000  0.00000   A     2.29317e-01   6.56888e-02 ; 1.29  0.0157

[ moleculetype ]
;name            nrexcl
 ADPBfine            3

[ atoms ]
;   nr  type  resi  res  atom  cgnr     charge      mass       ; qtot   bond_type
     1    o     1   ADP   O2A    1    -0.947401     16.00000 ; qtot -0.947
     2   p5     1   ADP    PA    2     1.492904     30.97000 ; qtot 0.546
     3    o     1   ADP   O1A    3    -0.947401     16.00000 ; qtot -0.402
     4   os     1   ADP   O3A    4    -0.634601     16.00000 ; qtot -1.036
     5   p5     1   ADP    PB    5     1.367201     30.97000 ; qtot 0.331
     6    o     1   ADP   O1B    6    -0.955201     16.00000 ; qtot -0.624
     7    o     1   ADP   O2B    7    -0.955201     16.00000 ; qtot -1.580
     8    o     1   ADP   O3B    8    -0.955201     16.00000 ; qtot -2.535
     9   os     1   ADP   O5'    9    -0.657901     16.00000 ; qtot -3.193
    10   c3     1   ADP   C5'   10     0.055800     12.01000 ; qtot -3.137
    11   c3     1   ADP   C4'   11     0.106500     12.01000 ; qtot -3.031
    12   c3     1   ADP   C3'   12     0.202200     12.01000 ; qtot -2.828
    13   oh     1   ADP   O3'   13    -0.654101     16.00000 ; qtot -3.482
    14   c3     1   ADP   C2'   14     0.067000     12.01000 ; qtot -3.415
    15   oh     1   ADP   O2'   15    -0.613901     16.00000 ; qtot -4.029
    16   c3     1   ADP   C1'   16     0.039400     12.01000 ; qtot -3.990
    17   os     1   ADP   O4'   17    -0.354800     16.00000 ; qtot -4.345

Par of my topl file was as following,
; Include forcefield parameters
#include "amber99sb-ildn.ff/forcefield.itp"


; Include chain topologies
#include "topol_Protein_chain_A.itp"
#include "topol_Protein_chain_B.itp"
#include "topol_Protein_chain_C.itp"
#include "topol_Protein_chain_D.itp"
#include "topol_Protein_chain_E.itp"
#include "topol_Protein_chain_F.itp"
#include "topol_Protein_chain_G.itp"
#include "topol_Protein_chain_H.itp"
#include "topol_Protein_chain_I.itp"
#include "topol_Protein_chain_J.itp"
#include "topol_Protein_chain_K.itp"
#include "topol_Protein_chain_L.itp"
#include "topol_Protein_chain_M.itp"
#include "topol_Protein_chain_N.itp"

; Include ligand topology
#include "ADPBfine.itp"

; Include water topology
#include "amber99sb-ildn.ff/tip3p.itp"

#ifdef POSRES_WATER
; Position restraint for each water oxygen
[ position_restraints ]
;  i funct       fcx        fcy        fcz
   1    1       1000       1000       1000
#endif

; Include topology for ions
#include "amber99sb-ildn.ff/ions.itp"

[ system ]
; Name
Protein in water

[ molecules ]
; Compound        #mols
Protein_chain_A     1
Protein_chain_B     1
Protein_chain_C     1
Protein_chain_D     1
Protein_chain_E     1
Protein_chain_F     1
Protein_chain_G     1
Protein_chain_H     1
Protein_chain_I     1
Protein_chain_J     1
Protein_chain_K     1
Protein_chain_L     1
Protein_chain_M     1
Protein_chain_N     1
ADPBfine               1