[gmx-users] grompp error:Invalid order for directive defaults

[Dongsheng Zhang]

Dear David,

Thank you very much for your reply. I am sorry to tell you that I get
the same error mesasge after I try your suggestion. Any other
suggestion?

I think the question is if we can put two sets of force field parameters
in two itp files which will be included in one topology file.  From the
source code  (topio.c line 381 - 390):

	  if (DS_Check_Order (DS,newd)) {
	    DS_Push (&DS,newd);
	    d = newd;
	  }
	  else {
	    /* we should print here which directives should have
	       been present, and which actually are */
	    gmx_fatal(FARGS,"Invalid order for directive %s, file \"%s\", line
%d",dirstr,curfile,curline);
	    /* d = d_invalid; */
	  }

It seems gromacs does check if a same directive has been present. Is it
correct?


Best Wishes!


Dongsheng


On Mon, 2006-06-12 at 09:35 +0200, David van der Spoel wrote:
> Dongsheng Zhang wrote:
> > Dear GMX users,
> > 
> > I'd like to study the interaction between carbon nanotube and a polymer
> > chain. I have made cnt.itp for the nanotube and poly.itp. Both itp files
> > contains force field parameters (such as [ defaults ], [ atomtypes],
> > [ bondtypes ]), in this way, I don't need to include any force field in
> > my topology file (but it will include *.itp) and it is much easier to
> > modify the parameters. For use nanotube or polymer alone as my system, I
> > can use grompp to process .gro, .itp, .top to get .tpr file. If I use
> > nanotube and polymer together as my system, grompp give me the following
> > error message:
> > 
> > Invalid order for directive defaults, file ""poly.itp"", line 16 
> 
> divide your itp files into two, force field and molecule description
> 
> then in your .top file you include all four. chapter 5 in the manual
> 
> > 
> > line 16 is [ defaults ], so I am thinking maybe I can't have
> > [ defaults ] in each of two itp files. If I delete [ defaults ] in the
> > second itp file. It will complain [ atomtypes] in the second itp file.
> > It seems I can't put force field parameters in two itp files which will
> > be included in one topology file. Could anyone tell me if my guessing is
> > correct? If so, why does gromacs prevent it? 
> > 
> > Thank you in advance! If you need more information, I will be more than
> > happy to provide it.
> > 
> > 
> > Best wishes!
> > 
> > 
> > Dongsheng
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