Fatal error: Syntax error - File CHL.itp, line 7 Last line read:'[ atomtypes ] '
Invalid order for directive atomtypes.
During the energy minimization step, I've obtained this error when I'm running protein-ligand Simulation in Gromacs. I've prepared the ligand topology through CHARMM27 using the SwissParam web server. However, I've tried to solve this error using the following link
https://www.gromacs.org/Documentation_of_outdated_versions/Errors
Still, I've not found any way to solve this. Kindly help me to fix the above error
Hello,
I checked the topol.top where the forcefield parameters lines in top while in older version the force field parameters defines in last section of topol.top
so you have to define your ligand .itp in below forcefield parameters lines.
ex.
; This is a standalone topology file
;
; Created by:
; :-) GROMACS - gmx pdb2gmx, 2020.4 (-:
;
; Executable: /apps/GROMACS/2020.4/bin/gmx_mpi
; Data prefix: /apps/GROMACS/2020.4
; Working dir:
; Command line:
; gmx_mpi pdb2gmx -f protein.pdb -o complex.gro -ignh
; Force field was read from the standard GROMACS share directory.
;
; Include forcefield parameters
#include "charmm36-feb2021.ff/forcefield.itp"
#include "AW_GMX.itp"
.....
[ molecules ]
; Compound #mols
Protein_chain_A 1
LIG 1
SOL 13404
Hello Mohammad Yaghoubzad Sourav Kanti Jana
Did you find a solution to this error?
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