I want to do simulation in DMSO and i generated the itp files from ligpargen server using that file i am getting error saying Fatal error:
Syntax error - File DMSO.itp, line 6
Last line read:
'[ atomtypes ]'
Invalid order for directive atomtypes
For refernce i am attaching my itp file here
;
; GENERATED BY LigParGen Server
; Jorgensen Lab @ Yale University
;
[ atomtypes ]
opls_803 H803 1.0080 0.000 A 2.50000E-01 1.25520E-01
opls_802 C802 12.0110 0.000 A 3.50000E-01 2.76144E-01
opls_808 H808 1.0080 0.000 A 2.50000E-01 1.25520E-01
opls_809 O809 15.9990 0.000 A 2.96000E-01 7.11280E-01
opls_801 C801 12.0110 0.000 A 3.50000E-01 2.76144E-01
opls_807 H807 1.0080 0.000 A 2.50000E-01 1.25520E-01
opls_800 S800 32.0600 0.000 A 3.56000E-01 1.65268E+00
opls_806 H806 1.0080 0.000 A 2.50000E-01 1.25520E-01
opls_805 H805 1.0080 0.000 A 2.50000E-01 1.25520E-01
opls_804 H804 1.0080 0.000 A 2.50000E-01 1.25520E-01
[ moleculetype ]
; Name nrexcl
O 3
[ atoms ]
; nr type resnr residue atom cgnr charge mass
1 opls_800 1 O S00 1 0.7497 32.0600
2 opls_801 1 O C01 1 -0.4506 12.0110
3 opls_802 1 O C02 1 -0.4507 12.0110
4 opls_803 1 O H03 1 0.1352 1.0080
5 opls_804 1 O H04 1 0.1352 1.0080
6 opls_805 1 O H05 1 0.1352 1.0080
7 opls_806 1 O H06 1 0.1352 1.0080
8 opls_807 1 O H07 1 0.1352 1.0080
9 opls_808 1 O H08 1 0.1352 1.0080
10 opls_809 1 O O09 1 -0.6598 15.9990
[ bonds ]
2 1 1 0.1790 284512.000
3 1 1 0.1790 284512.000
4 2 1 0.1090 284512.000
5 2 1 0.1090 284512.000
6 2 1 0.1090 284512.000
7 3 1 0.1090 284512.000
8 3 1 0.1090 284512.000
9 3 1 0.1090 284512.000
10 1 1 0.1530 585760.000
[ angles ]
; ai aj ak funct c0 c1 c2 c3
2 1 3 1 96.000 518.816
1 2 4 1 109.500 292.880
1 2 5 1 109.500 292.880
1 2 6 1 109.500 292.880
1 3 7 1 109.500 292.880
1 3 8 1 109.500 292.880
1 3 9 1 109.500 292.880
2 1 10 1 107.000 619.232
4 2 6 1 107.800 276.144
3 1 10 1 107.000 619.232
8 3 9 1 107.800 276.144
7 3 9 1 107.800 276.144
5 2 6 1 107.800 276.144
7 3 8 1 107.800 276.144
4 2 5 1 107.800 276.144
[ dihedrals ]
; IMPROPER DIHEDRAL ANGLES
; ai aj ak al funct c0 c1 c2 c3 c4 c5
[ dihedrals ]
; PROPER DIHEDRAL ANGLES
; ai aj ak al funct c0 c1 c2 c3 c4 c5
4 2 1 3 3 1.354 4.061 0.000 -5.414 -0.000 0.000
8 3 1 2 3 1.354 4.061 0.000 -5.414 -0.000 0.000
5 2 1 3 3 1.354 4.061 0.000 -5.414 -0.000 0.000
9 3 1 2 3 1.354 4.061 0.000 -5.414 -0.000 0.000
6 2 1 3 3 1.354 4.061 0.000 -5.414 -0.000 0.000
7 3 1 2 3 1.354 4.061 0.000 -5.414 -0.000 0.000
10 1 2 6 3 0.732 2.197 0.000 -2.929 -0.000 0.000
10 1 3 7 3 0.732 2.197 0.000 -2.929 -0.000 0.000
10 1 2 5 3 0.732 2.197 0.000 -2.929 -0.000 0.000
10 1 2 4 3 0.732 2.197 0.000 -2.929 -0.000 0.000
10 1 3 8 3 0.732 2.197 0.000 -2.929 -0.000 0.000
10 1 3 9 3 0.732 2.197 0.000 -2.929 -0.000 0.000
[ pairs ]
3 4 1
3 5 1
3 6 1
2 7 1
2 8 1
2 9 1
4 10 1
5 10 1
6 10 1
7 10 1
8 10 1
9 10 1