[gmx-users] grompp error

[Nilesh Dhumal]

Hello,

I am trying to run a simulation for flexiable water. I use the parameters
from J. Chem. Phys. (2006),124,024503 paper and made a spc_fw.itp file.

; Derived from parsing of runfiles/alat.top.orig
 [ defaults ]
; nbfunc        comb-rule       gen-pairs       fudgeLJ fudgeQQ
;1               3               yes             0.5     0.5
; comb-rule 3 is square-root sigma, the OPLSAA version

 [ atomtypes ]
; full atom descriptions are available in ffoplsaa.atp
; name  bond_type    mass    charge   ptype          sigma      epsilon
 opls_116   OW  8      9.95140    -0.820       A    3.165492e-01 
6.50299455e-01
 opls_117   HW  1      4.03200     0.410       A    0.00000e+00  0.00000e+00

[ bondtypes ]
; i    j  func       b0          kb
 OW    HW      1    1.012   443153.3808  ; J. Chem. Phys. (2006),124,024503


[ angletypes ]
;  i    j    k  func       th0       cth
  HW     OW     HW      1   113.24    317.5656  ; J. Chem. Phys.
(2006),124,024503


I am geting the error for

 grompp -f minim.mdp  -c water.pdb -p water.top  -o 1.tpr


 error I am getting

rogram grompp, VERSION 4.0.7
Source code file: topio.c, line: 415

Fatal error:
Syntax error - File water.top, line 26
Last line read:
'[ system ]'
Invalid order for directive system

 How can I fix this error?

Nilesh