[gmx-users] Invalid order for directive atomtypes

[Albert]

Hello:

I generate a ligand .itp file by acpype based on gaff FF. I included it in
topol.top as following:

; Include forcefield parameters
#include "amber99sb-star-ildn.ff/forcefield.itp"
#include "protein.itp"
#include "ligand.itp"

when I try to run grompp, it always failed with messages:


Fatal error:
Syntax error - File ligand.itp, line 3
Last line read:
'[ atomtypes ]'
Invalid order for directive atomtypes
For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors
-------------------------------------------------------



I google the old thread, it said we should change the order of itp, but put
ligand.itp on the first line, but the problem is still there. Here is
initial lines for ligand.itp:


[ atomtypes ]
;name   bond_type     mass     charge   ptype   sigma         epsilon
Amb
 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
 cc       cc          0.00000  0.00000   A     3.39967e-01   3.59824e-01 ;
1.91  0.0860
 nd       nd          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
 cl       cl          0.00000  0.00000   A     3.47094e-01   1.10876e+00 ;
1.95  0.2650
 ne       ne          0.00000  0.00000   A     3.25000e-01   7.11280e-01 ;
1.82  0.1700
 hn       hn          0.00000  0.00000   A     1.06908e-01   6.56888e-02 ;
0.60  0.0157
 nh       nh          0.00000  0.00000   A     3.25000e-01   7.11280e-01 ;
1.82  0.1700
 c3       c3          0.00000  0.00000   A     3.39967e-01   4.57730e-01 ;
1.91  0.1094
 f        f           0.00000  0.00000   A     3.11815e-01   2.55224e-01 ;
1.75  0.0610
 ha       ha          0.00000  0.00000   A     2.59964e-01   6.27600e-02 ;
1.46  0.0150
 h1       h1          0.00000  0.00000   A     2.47135e-01   6.56888e-02 ;
1.39  0.0157
 sy       sy          0.00000  0.00000   A     3.56359e-01   1.04600e+00 ;
2.00  0.2500
 o        o           0.00000  0.00000   A     2.95992e-01   8.78640e-01 ;
1.66  0.2100
 n4       n4          0.00000  0.00000   A     3.25000e-01   7.11280e-01 ;
1.82  0.1700
 hx       hx          0.00000  0.00000   A     1.95998e-01   6.56888e-02 ;
1.10  0.0157
 hc       hc          0.00000  0.00000   A     2.64953e-01   6.56888e-02 ;
1.49  0.0157
 oh       oh          0.00000  0.00000   A     3.06647e-01   8.80314e-01 ;
1.72  0.2104
 ho       ho          0.00000  0.00000   A     0.00000e+00   0.00000e+00 ;
0.00  0.0000



Does anybody have any idea?

thx a lot