Fatal error: Syntax error - File lig.itp, line 6 Last line read: '[ atomtypes ]' Invalid order for d

User discussions
1

GROMACS version:
GROMACS modification: Yes/No
Here post your question

Fatal error:
Syntax error - File lig.itp, line 6
Last line read:
‘[ atomtypes ]’
Invalid order for directive atomtypes

please help me to fix this.

Thanks in advance

2

Your #include statement is in the wrong place. Check out this tutorial: Protein-Ligand Complex

1 Like
3

; Include forcefield parameters
#include “oplsaa.ff/forcefield.itp”

[ moleculetype ]
; Name nrexcl
Protein_chain_P 3

; Include Position restraint file
#ifdef POSRES
#include “posre.itp”
#endif

; Include ligand topology
#include “lig.itp”

; Include water topology
#include “oplsaa.ff/spc.itp”

#ifdef POSRES_WATER
; Position restraint for each water oxygen
[ position_restraints ]
; i funct fcx fcy fcz
1 1 1000 1000 1000
#endif

; Include topology for ions
#include “oplsaa.ff/ions.itp”

[ system ]
; Name
Protein in water

[ molecules ]
; Compound #mols
Protein_chain_P 1
lig 1
SOL 10640

this is my topology include statement , can you solve this