Gromacs

Question

[Arbaz]

gmx grompp -f ions.mdp -c solv.gro -p topol.top -o ions.tpr
Fatal error: Syntax error - File compound1.itp, line 10 Last line read: '[ atomtypes ] ' Invalid order for directive atomtypes

while running this command came up with error Downloaded .itp file from swissparam

[manaswwm]

It is difficult to guess without knowing what the file looks like but, as the error says, it has something to do with syntax.

[Arbaz]

; ---- 
; Built itp for compound1.mol2 
;    by user vzoete     Thu Oct 24 07:24:13 UTC 2024 
; ---- 
[ moleculetype ]
; Name nrexcl 
compound1 3

[ atomtypes ]
; name      at.num    mass     charge  ptype   sigma           epsilon 
 CB         6         12.0110  0.0     A       0.355005       0.292880  
 O=C        8         15.9994  0.0     A       0.302905       0.502080  
 OR         8         15.9994  0.0     A       0.315378       0.636386  
 NC=O       7         14.0067  0.0     A       0.329632       0.836800  
 CR         6         12.0110  0.0     A       0.387541       0.230120  
 C=C        6         12.0110  0.0     A       0.372396       0.284512  
 C=O        6         12.0110  0.0     A       0.356359       0.460240  
 HCMM       1         1.0079   0.0     A       0.235197       0.092048  
 HNCO       1         1.0079   0.0     A       0.040001       0.192464