[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
More information about the gromacs.org_gmx-users
mailing list