[gmx-users] Invalid order for directive atomtypes

[Daniele Veclani]

Dear Gromacs Useres

I'm trying to study a molecule in methanol (I have already studied this
molecule in water) with charmm27 force field.

I created the file .itp for methanol (solvent):

[ atomtypes ]
; name at.num  mass   charge  ptype    sigma            epsilon
CR      6   12.0110  0.0  A         0.387541    0.230120
HCMM    1    1.0079  0.0  A         0.235197    0.092048
OR      8   15.9994  0.0  A         0.315378    0.636386
HOR     1    1.0079  0.0  A         0.040001    0.192464


[ pairtypes ]
;  i     j    func     sigma1-4       epsilon1-4 ; THESE ARE 1-4
INTERACTIONS
CR       CR     1      0.338541    0.041840
CR       HCMM   1      0.286869    0.062059
CR       OR     1      0.326960    0.163176
CR       HOR    1      0.189271    0.089737

[ moleculetype ]
; Name nrexcl
SOL     3

[ atoms ]
; nr type resnr resid atom cgnr charge mass
   1 CR   1  SOL C       1  0.2800  12.0110
   2 HCMM 1  SOL H       2  0.0000   1.0079
   3 HCMM 1  SOL H1      3  0.0000   1.0079
   4 HCMM 1  SOL H2      4  0.0000   1.0079
   5 OR   1  SOL O       5 -0.6800  15.9994
   6 HOR  1  SOL H3      6  0.4000   1.0079

[ bonds ]
; ai aj fu b0 kb, b0 kb
  5   6 1 0.09720  469365.3  0.09720  469365.3
  5   1 1 0.14180  303937.5  0.14180  303937.5
  2   1 1 0.10930  287014.9  0.10930  287014.9
  1   4 1 0.10930  287014.9  0.10930  287014.9
  1   3 1 0.10930  287014.9  0.10930  287014.9

[ pairs ]
; ai aj fu
  2   6 1
  3   6 1
  4   6 1

[ angles ]
; ai aj ak fu th0 kth ub0 kub th0 kth ub0 kub
  2   1   3 1  108.8360  310.74    108.8360  310.74
  2   1   4 1  108.8360  310.74    108.8360  310.74
  2   1   5 1  108.5770  470.32    108.5770  470.32
  3   1   4 1  108.8360  310.74    108.8360  310.74
  3   1   5 1  108.5770  470.32    108.5770  470.32
  4   1   5 1  108.5770  470.32    108.5770  470.32
  1   5   6 1  106.5030  477.55    106.5030  477.55

[ dihedrals ]
; ai aj ak al fu phi0 kphi mult phi0 kphi mult
  2   1   5   6 9   0.00   1.2468 1     0.00   1.2468 1
  2   1   5   6 9 180.00  -0.5774 2   180.00  -0.5774 2
  2   1   5   6 9   0.00   0.7238 3     0.00   0.7238 3
  3   1   5   6 9   0.00   1.2468 1     0.00   1.2468 1
  3   1   5   6 9 180.00  -0.5774 2   180.00  -0.5774 2
  3   1   5   6 9   0.00   0.7238 3     0.00   0.7238 3
  4   1   5   6 9   0.00   1.2468 1     0.00   1.2468 1
  4   1   5   6 9 180.00  -0.5774 2   180.00  -0.5774 2
  4   1   5   6 9   0.00   0.7238 3     0.00   0.7238 3

[ dihedrals ]
; ai aj ak al fu xi0 kxi xi0 kxi
  1   2   5   4 2   0.00   0.0000     0.00   0.0000
  1   2   5   3 2   0.00   0.0000     0.00   0.0000


#ifdef POSRES_LIGAND
[ position_restraints ]
; atom  type      fx      fy      fz
   1 1 1000 1000 1000
   5 1 1000 1000 1000
#endif


And I included this file in the topology file:

#include "charmm27.ff/forcefield.itp"

#include "charmm27.ff/nor-antib.itp"

#include "charmm27.ff/metanolo.itp"

[ system ]
; Name
nor

[ molecules ]
; Compound        #mols
SOL              1000
nor-antib        1

when I run grompp i get this error:

Fatal error:
Syntax error - File metanolo.itp, line 7
Last line read:
'[ atomtypes ] '
Invalid order for directive atomtypes


What am I doing wrong?? (i use gromacs 5.0.4)

Best regard
D.V.