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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