23 November 2023 0 825 Report

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

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