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

[David van der Spoel]

Dongsheng Zhang wrote:
> 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?


check the manual, check the archives.

you can not have two defaults sections.

> 
> 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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-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se
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