[gmx-users] Ligand topology in topol.top

[Steven Neumann]

Hi Guys,

I am using Charmm27 ff for my protein and ligand system. I used SwissParam
to generate the topology for my ligand. I included the obtained topology of
my ligand as in Justin tutorial:


; Include Position restraint file

#ifdef POSRES

#include "posre.itp"

#endif

; Include ligand topology

#include "ligand.itp"

; Ligand position restraints

#ifdef POSRES

#include "posre_ligand.itp"

#endif

; Include water topology

#include "charmm27.ff/tip3p.itp"

When I wanted to run NVT I obtained:

Fatal error:
Syntax error - File egcg.itp, line 7
Last line read:
'[ atomtypes ] '
Invalid order for directive atomtypes


However when I included my topology as:


; Include forcefield parameters

#include "charmm27.ff/forcefield.itp"

#include "ligand.itp"

[ moleculetype ]

; Name nrexc

......................

; Include Position restraint file

#ifdef POSRES

#include "posre.itp"

#endif

; Ligand position restraints

#ifdef POSRES

#include "posre_egcg.itp"

#endif

; Include water topology

#include "charmm27.ff/tip3p.itp"
,,,,

Everything seems to be ok!
Any clue why is that?


Regards,

Steven
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