Invalid order for directive atomtypes (error)

merry
Fri, 18 Mar 2022 09:19:10 +0000
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GROMACS version: 2019.4
GROMACS modification: No
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Hi GMX users,

In my studied system there are 2 types of small molecules (LIG and POV). I prepared the itp files for them using antechamber module. Topol.top and pov.itp and lig.itp files are as follows:

; Include forcefield parameters
#include “amber03.ff/forcefield.itp”

[ moleculetype ]
; Name nrexcl
complex 3

; Include pov topology
#include “pov.itp”

; Include lig topology
#include “lig.itp”

; Include water topology
#include “amber03.ff/tip3p.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 “amber03.ff/ions.itp”

[ system ]
; Name
pov-lig in water

[ molecules ]
; Compound #mols
LIG 2
POV 2

pov.itp

lig.itp

After following coommand I encountered with error:
gmx_mpi grompp -f em1.mdp -c sol.gro -p topol.top -o em1.tpr

Program: gmx grompp, version 2019.4
Source file: src/gromacs/gmxpreprocess/topio.cpp (line 607)

Fatal error:
Syntax error - File pov.itp, line 1
Last line read:
‘[ atomtypes ]’
Invalid order for directive atomtypes

How to fix this issue?

Best,
Merry

18 posts - 7 participants