[gmx-users] chloroform - oplsaa

[Mauro Puppett]

Hi all,
I'm trying to run a simulation of a phenol in chloroform with the oplsaa forcefield.
I've downloaded the chloroform box from gromacs and added the files to the top folder.
Everything is fine till I run grompp which says:

Fatal error:
Invalid order for directive atomtypes, file ""/usr/local/gromacs/share/gromacs/top/chcl3.itp"", line 1


After downloading the chcl3 box should i have to modify something else?
I've checked in the manual but I'm not able to understand what i'm doing wrong.

This is the top file of my phenol I get after running pdb2gmx:

;
;	File 'fenolo.top' was generated
;	By user: onbekend (0)
;	On host: onbekend
;	At date: Fri Jan 25 15:47:30 2008
;
;	This is your topology file
;	"Ramones For Ever" (P.J. Van Maaren)
;
; Include forcefield parameters
#include "ffoplsaa.itp"

[ moleculetype ]
; Name            nrexcl
Protein             3

[ atoms ]
;   nr       type  resnr residue  atom   cgnr     charge       mass  typeB    chargeB      massB
     1   opls_145      1    FEN     CG      1     -0.193     12.011   ; qtot -0.193
     2   opls_145      1    FEN    CD2      2    -0.1642     12.011   ; qtot -0.3572
     3   opls_145      1    FEN    CE2      3    -0.3176     12.011   ; qtot -0.6748
     4   opls_166      1    FEN     CZ      4     0.5484     12.011   ; qtot -0.1264
     5   opls_145      1    FEN    CE1      5    -0.3953     12.011   ; qtot -0.5217
     6   opls_145      1    FEN    CD1      6    -0.0852     12.011   ; qtot -0.6069
     7   opls_146      1    FEN    HD2      7      0.171      1.008   ; qtot -0.4359
     8   opls_146      1    FEN    HE1      8      0.163      1.008   ; qtot -0.2729
     9   opls_146      1    FEN    HE2      9     0.1907      1.008   ; qtot -0.0822
    10   opls_146      1    FEN    HD1     10     0.1506      1.008   ; qtot 0.0684
    11   opls_146      1    FEN     HG     11     0.1496      1.008   ; qtot 0.218
    12   opls_167      1    FEN     OH     12    -0.6515    15.9994   ; qtot -0.4335
    13   opls_168      1    FEN     HH     13     0.4334      1.008   ; qtot -0.0001

[ bonds ]
;  ai    aj funct            c0            c1            c2            c3
    1     2     1 
    1     6     1 
    1    11     1 
    2     3     1 
    2     7     1 
    3     4     1 
    3     9     1 
    4     5     1 
    4    12     1 
    5     6     1 
    5     8     1 
    6    10     1 
   12    13     1 

[ pairs ]
;  ai    aj funct            c0            c1            c2            c3
    1     4     1 
    1     8     1 
    1     9     1 
    2     5     1 
    2    10     1 
    2    12     1 
    3     6     1 
    3     8     1 
    3    11     1 
    3    13     1 
    4     7     1 
    4    10     1 
    5     9     1 
    5    11     1 
    5    13     1 
    6     7     1 
    6    12     1 
    7     9     1 
    7    11     1 
    8    10     1 
    8    12     1 
    9    12     1 
   10    11     1 

[ angles ]
;  ai    aj    ak funct            c0            c1            c2            c3
    2     1     6     1 
    2     1    11     1 
    6     1    11     1 
    1     2     3     1 
    1     2     7     1 
    3     2     7     1 
    2     3     4     1 
    2     3     9     1 
    4     3     9     1 
    3     4     5     1 
    3     4    12     1 
    5     4    12     1 
    4     5     6     1 
    4     5     8     1 
    6     5     8     1 
    1     6     5     1 
    1     6    10     1 
    5     6    10     1 
    4    12    13     1 

[ dihedrals ]
;  ai    aj    ak    al funct            c0            c1            c2            c3            c4            c5
    6     1     2     3     3 
    6     1     2     7     3 
   11     1     2     3     3 
   11     1     2     7     3 
    2     1     6     5     3 
    2     1     6    10     3 
   11     1     6     5     3 
   11     1     6    10     3 
    1     2     3     4     3 
    1     2     3     9     3 
    7     2     3     4     3 
    7     2     3     9     3 
    2     3     4     5     3 
    2     3     4    12     3 
    9     3     4     5     3 
    9     3     4    12     3 
    3     4     5     6     3 
    3     4     5     8     3 
   12     4     5     6     3 
   12     4     5     8     3 
    3     4    12    13     3 
    5     4    12    13     3 
    4     5     6     1     3 
    4     5     6    10     3 
    8     5     6     1     3 
    8     5     6    10     3 

; Include Position restraint file
#ifdef POSRES
#include "posre.itp"
#endif

; Include water topology
#include "chcl3.itp"

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

; Include generic topology for ions
#include "ions.itp"

[ system ]
; Name
fenolo in chcl3

[ molecules ]
; Compound        #mols
Protein             1


 Thanks in advance
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