I am simulating the MD of C60 with anti_C60 ab (Fab fragment). In my MD simulations, the fullerene charges and qtot (total charge of the molecule) are 0.0 to calculate the electrostatic (Coulombic) potential.

The topology is:

[ atoms ]

; nr type resi res atom cgnr charge mass ; qtot bond_type

1 CB 1 MOL C 1 0.000000 12.01000 ; qtot 0.000

2 CB 1 MOL C1 2 0.000000 12.01000 ; qtot 0.000

3 CB 1 MOL C2 3 0.000000 12.01000 ; qtot 0.000

4 CB 1 MOL C3 4 0.000000 12.01000 ; qtot 0.000

5 CB 1 MOL C4 5 0.000000 12.01000 ; qtot 0.000

6 CB 1 MOL C5 6 0.000000 12.01000 ; qtot 0.000

7 CB 1 MOL C6 7 0.000000 12.01000 ; qtot 0.000

8 CB 1 MOL C7 8 0.000000 12.01000 ; qtot 0.000

9 CB 1 MOL C8 9 0.000000 12.01000 ; qtot 0.000

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