[gmx-users] Re: [ atomtypes ] are not case sensitive?

[juanjuan0618]

Dear professor,
Now I want to simulate the water and carbon dioxide mixture solution,but
when I do the simulation with my own .gro and .itp files, I  met some
questions.
I use gromacs4.0.7 and the water model is TIP4P2005.
Q1: when I grompp the .gro( a CO2 molecular and 1240 water moleculars), .top
and .mdp files, it prompts me  
      WARNING 1  [file co2.itp, line 3]:
               Overriding atomtype C
      WARNING 2  [file co2.itp, line 4]:
               Overriding atomtype O
       how can I remove these warning？
Q2： when I grompp the other .gro with a water cage(20 water moleculars)
containing a CO2 molecular  and 1240 water moleculars， it prompts me 
       Syntax error - File co2.itp, line 1
       Last line read:
       '[ atomtypes ]'
       Invalid order for directive atomtypes  
       Can you tell me how I could remove this error?    
    my co2.itp is following:
[ atomtypes ]

;   type      mass    charge    ptype    sigma       epsilon

       C  12.01100    0.5888       A     0.27918    0.239832

       O  15.99940   -0.2944       A     0.30000    0.687244


[ moleculetype ]

; molname	nrexcl

CO2		2


[ atoms ]

;   nr   type  resnr residue  atom   cgnr     charge       mass

     1	    C	   1	CO2      C      1     0.5888

     2	    O	   1	CO2    OC1      1    -0.2944

     3	    O	   1	CO2    OC2      1    -0.2944



#ifdef FLEXIBLE

[ bonds ]

; i     j       funct   length  force.c.

1       2       1       0.1163  345000.0 0.1163        345000.0

1       3       1       0.1163  345000.0 0.1163        345000.0


[ angles ]

; i	j	k	funct	angle	force.c.

2	1	3	1	180.00	383	180.00	383


#else

[ settles ]

; C	funct	dco	doo

1	1	0.1163	0.2326


[ exclusions ]

1	2	3

2	1	3

3	1	2

#endif

Looking forward to your reply, thank you  very much.
 




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