Fatal error: Syntax error - File ffnonbonded.itp, line 5 Last line read: '[ atomtypes ]' Invalid ord

Arbazattar11
Mon, 28 Oct 2024 10:37:01 +0000
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GROMACS version: 2023.1-Ubuntu_2023.1_2ubuntu1
GROMACS modification: Yes
Here post your question ;

This force field generated by charmm2gmx.py from
; multiple charmm parameter files
; and multiple charmm topology files
#define _FF_CHARMM

; This GROMACS version was created from:
; CHARMM parameters: multiple files
; CHARMM topology: multiple files
; Please see forcefield.doc for files and references

#include “ffnonbonded.itp”
#include “ffbonded.itp”
#include “gb.itp”

; Allow the user to specify CHARMM36 parameters, instead
; Default behavior is to use CHARMM36m
#ifdef USE_OLD_C36
#include “old_c36_cmap.itp”
#else
#include “cmap.itp”
#endif

#include “nbfix.itp”
#include “silcs.itp”

ffnonbonded.itp:
; This force field generated by charmm2gmx.py from
; multiple charmm parameter files
; and multiple charmm topology files

[ atomtypes ]
;type atnum mass charge ptype sigma epsilon
AG 47 107.868200 0.000 A 0.263260571210 19.07904
AL 13 26.981540 0.000 A 0.391995435982 2.71960
ALG1 13 26.981540 0.000 A 0.356359487256 2.71960
AU 79 196.966500 0.000 A 0.262904211723 22.13336
BAR 56 137.327000 0.000 A 0.336759715457 0.62760
BG201 5 10.811000 0.000 A 0.454358346252 0.15899
BRGA1 35 79.904000 0.000 A 0.351014094947 2.00832
BRGA2 35 79.904000 0.000 A 0.365268474438 2.21752
BRGA3 35 79.904000 0.000 A 0.356359487256 2.25936
BRGR1 35 79.904000 0.000 A 0.352795892384 1.33888
C 6 12.011000 0.000 A 0.356359487256 0.46024
C3 6 12.011000 0.000 A 0.405358916754 0.08368
CA 6 12.011000 0.000 A 0.355005321205 0.29288
CAD 48 112.411000 0.000 A 0.241789912103 0.50208
CAI 6 12.011000 0.000 A 0.354577689820 0.30543

Program: gmx grompp, version 2023.1-Ubuntu_2023.1_2ubuntu1
Source file: src/gromacs/gmxpreprocess/topio.cpp (line 577)

Fatal error:
Syntax error - File ffnonbonded.itp, line 5
Last line read:
‘[ atomtypes ]’
Invalid order for directive atomtypes

For more information and tips for troubleshooting, please check the GROMACS
website at Common Errors — GROMACS webpage https://www.gromacs.org documentation

MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD
with errorcode 1.

NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.

why this error showing up again and again i used cgenff for parametrize while used there feature convert to gromacs foramat…

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