[gmx-users] several itp

Justin A. Lemkul jalemkul at vt.edu
Sat Nov 12 15:44:22 CET 2011

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:


Without seeing specific error messages, there is no more help anyone can offer.



Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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