[gmx-users] several itp

Mark Abraham Mark.Abraham at anu.edu.au
Sat Nov 12 15:46:16 CET 2011


On 13/11/2011 1:44 AM, Justin A. Lemkul wrote:
>
>
> Алексей Раевский wrote:
>> Hi all. Justin, thank you for you quick respons )))
>> I want to clarify a situation with a number of ligands I can use in 
>> one simulation. I have got files of 3 ligands converted from amber 
>> files to gromacs with amb2gmx.pl <http://amb2gmx.pl> script. To 
>> include this files in the topology file I changed the extension of 
>> this files from top to itp. Is it possible to include several .itp 
>> files in the section:
>> ; Include forcefield parameters
>> #include "***.ff/forcefield.itp"
>> #include "lig1.itp"
>> #include "lig2.itp"
>> #include ....
>> In this case I've got an error with order of inputs...
>> Or I can add this topologies as top files in the section [ molecules 
>> ]...?
>
> You can only ever have one .top, in which .itp files can be 
> #included.  If all you've done is simply change the file extensions, 
> you have not made proper .itp files; you must change their contents to 
> follow the required format that is specified in Chapter 5.  Also see:
>
> http://www.gromacs.org/Documentation/File_Formats/.itp_File
>
> Without seeing specific error messages, there is no more help anyone 
> can offer.

Also http://www.gromacs.org/Documentation/Include_File_Mechanism may help.

Mark



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