[gmx-users] topology

Téletchéa Stéphane stephane.teletchea at univ-nantes.fr
Mon Feb 27 17:36:38 CET 2017

Le 27/02/2017 à 13:20, Dayhoff, Guy a écrit :
> I have made changes to my topol.top file.
> Now in my command for em.mdp I am getting 19 errors stating "NO DEFAULT

Dear Guy,

Just to be sure, pay attention to the order of molecules in your top 
file, if your protein is before the ligand in the gro file (and waters, 
and ions, etc), the includes in your top file should match exactly the 
same order, for instance:

; Include geneic force field
#include "forcefield.itp"

; Include ligand-specific force-field
#include "ligand.itp"



Assistant Professor in BioInformatics, UFIP, UMR 6286 CNRS, Team Protein 
Design In Silico
UFR Sciences et Techniques, 2, rue de la Houssinière, Bât. 25, 44322 
Nantes cedex 03, France
Tél : +33 251 125 636 / Fax : +33 251 125 632
http://www.ufip.univ-nantes.fr/ - http://www.steletch.org

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